N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 342195
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)NC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N4O2/c1-3-11-24-19(9-10-21-24)20(25)22-17-7-5-12-23(15-17)14-16-6-4-8-18(13-16)26-2/h4,6,8-10,13,17H,3,5,7,11-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: KHRBNJWMGFIRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-2-propylpyrazole-3-carboxamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-1-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.514657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2927576
• LogD (pH = 7.4): 1.9469961
• Log P: 2.3257647
• Molar Refractivity: 114.3927 cm^3
• Polarizability: 39.375946 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.26
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7