N-(1-{2-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase ID: 541603
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: C(=O)(N1[C@H](C=CC[C@@H]1CC=C)CCCC)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)CCCC
• InChI: InChI=1S/C26H34N4O3/c1-3-5-11-23-13-9-12-22(10-4-2)30(23)26(32)20-29-19-21(18-27-29)28-25(31)16-17-33-24-14-7-6-8-15-24/h4,6-9,13-15,18-19,22-23H,2-3,5,10-12,16-17,20H2,1H3,(H,28,31)/t22-,23-/m0/s1
• InChIKey: PLYXXOCMDDQVPH-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(1-{2-[(2S,6S)-2-butyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{2-[(2S*,6S*)-2-allyl-6-butyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0633726
• LogD (pH = 7.4): 4.0633726
• Log P: 4.0633903
• Molar Refractivity: 143.0234 cm^3
• Polarizability: 49.908764 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.97
• LOG S: -6.16
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 10