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

• ChemBase编号: 833431
• 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(Cc2cnccc2)CC1
• Canonical SMILES: OCC1(CCC1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O2/c28-18-23(8-3-9-23)17-25-22(29)20-5-2-11-27(16-20)21-6-12-26(13-7-21)15-19-4-1-10-24-14-19/h1,4,10,14,20-21,28H,2-3,5-9,11-13,15-18H2,(H,25,29)
• InChIKey: SNJWCRONHAVOIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8906121
• LogD (pH = 7.4): -2.0251126
• Log P: 0.6919035
• 摩尔折射率: 115.5575 cm^3
• 极化性: 45.269222 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