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

• ChemBase编号: 854729
• 分子式: C25H33ClN4O
• 平均质量: 441.00872
• 单一同位素质量: 440.23428938
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C25H33ClN4O/c1-28-13-9-24(10-14-28)29-15-7-21(8-16-29)19-30(18-20-5-11-27-12-6-20)25(31)22-3-2-4-23(26)17-22/h2-6,11-12,17,21,24H,7-10,13-16,18-19H2,1H3
• InChIKey: VUQJOVQHGTXLBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• 别名: 3-chloro-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): -2.2980702
• LogD (pH = 7.4): 0.13635096
• Log P: 2.8962965
• 摩尔折射率: 127.9105 cm^3
• 极化性: 49.25253 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: 2.73
• LOG S: -3.11
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6