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

• ChemBase编号: 782355
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C25H34N4O/c1-27(18-21-6-3-2-4-7-21)25(30)23-8-5-15-29(20-23)24-11-16-28(17-12-24)19-22-9-13-26-14-10-22/h2-4,6-7,9-10,13-14,23-24H,5,8,11-12,15-20H2,1H3
• InChIKey: YFFBXGIVXPAUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-benzyl-N-methyl-1'-(pyridin-4-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): -2.370935
• LogD (pH = 7.4): -0.46149656
• Log P: 2.317677
• 摩尔折射率: 122.351 cm^3
• 极化性: 47.628582 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