N-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 566065
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC(C(=O)NCC2(CO)CCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: OCC1(CCC1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H36N4O2/c28-18-23(8-2-9-23)17-25-22(29)20-3-1-12-27(16-20)21-6-13-26(14-7-21)15-19-4-10-24-11-5-19/h4-5,10-11,20-21,28H,1-3,6-9,12-18H2,(H,25,29)
• InChIKey: MJOJPBOHRCRELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.015872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9800563
• LogD (pH = 7.4): -2.0531437
• Log P: 0.6919035
• 摩尔折射率: 115.5575 cm^3
• 极化性: 45.268967 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.18
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7