N-cyclopropyl-1-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 328855
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: n1(nccc1)c1cc(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)n1cccn1)NC1CC1
• InChI: InChI=1S/C24H33N5O/c30-24(26-21-5-6-21)20-7-15-28(16-8-20)22-9-13-27(14-10-22)18-19-3-1-4-23(17-19)29-12-2-11-25-29/h1-4,11-12,17,20-22H,5-10,13-16,18H2,(H,26,30)
• InChIKey: HHHBENBSOCWESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[3-(1H-pyrazol-1-yl)benzyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0534163
• LogD (pH = 7.4): -0.6731949
• Log P: 1.9826758
• 摩尔折射率: 120.7255 cm^3
• 极化性: 47.114365 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.63
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6