N-benzyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 492183
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H34N4O/c1-27(18-21-7-3-2-4-8-21)25(30)23-10-6-14-29(20-23)24-11-15-28(16-12-24)19-22-9-5-13-26-17-22/h2-5,7-9,13,17,23-24H,6,10-12,14-16,18-20H2,1H3
• InChIKey: WVDMRGMARGNJLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2812617
• LogD (pH = 7.4): -0.43368322
• Log P: 2.317677
• 摩尔折射率: 122.351 cm^3
• 极化性: 47.62884 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.74
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6