N-(pyridin-3-ylmethyl)-3-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 715837
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C22H25N5O2S/c28-21(24-14-17-2-1-8-23-13-17)4-3-16-5-9-27(10-6-16)22(29)20-12-19(25-26-20)18-7-11-30-15-18/h1-2,7-8,11-13,15-16H,3-6,9-10,14H2,(H,24,28)(H,25,26)
• InChIKey: VJHGSQFYCILJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-3-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-3-{1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-pyridinylmethyl)-3-(1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.241735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.866127
• LogD (pH = 7.4): 1.9316868
• Log P: 1.938756
• Molar Refractivity: 117.0973 cm^3
• Polarizability: 45.335453 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -5.62
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7