N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 317040
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N(C(=O)c1ccccc1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H34N4O/c1-27-15-11-24(12-16-27)28-17-9-22(10-18-28)20-29(19-21-7-13-26-14-8-21)25(30)23-5-3-2-4-6-23/h2-8,13-14,22,24H,9-12,15-20H2,1H3
• InChIKey: ICGYSLWIWFZWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9021149
• LogD (pH = 7.4): -0.46769372
• Log P: 2.2922518
• 摩尔折射率: 123.1057 cm^3
• 极化性: 47.407856 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: 1.94
• LOG S: -2.34
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6