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

• ChemBase编号: 840286
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C23H36N4O2/c1-25(17-23(18-28)8-9-23)22(29)20-5-3-11-27(16-20)21-6-12-26(13-7-21)15-19-4-2-10-24-14-19/h2,4,10,14,20-21,28H,3,5-9,11-13,15-18H2,1H3
• InChIKey: SRGNKYKCVHBTOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.126958
• LogD (pH = 7.4): -2.2660236
• Log P: 0.47101086
• 摩尔折射率: 115.8532 cm^3
• 极化性: 45.269222 Å^3
• 极化表面积: 59.91 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: 1
• Log P: 0.16
• LOG S: -2.27
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7