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

• ChemBase编号: 761816
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N(C(=O)C1CCCC1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)C1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C24H38N4O/c1-26-14-10-23(11-15-26)27-16-8-21(9-17-27)19-28(18-20-6-12-25-13-7-20)24(29)22-4-2-3-5-22/h6-7,12-13,21-23H,2-5,8-11,14-19H2,1H3
• InChIKey: RCRYOPJPFPIEJW-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)cyclopentanecarboxamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopentanecarboxamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.08736
• LogD (pH = 7.4): -0.6529348
• Log P: 2.107011
• 摩尔折射率: 119.0364 cm^3
• 极化性: 46.502087 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: 1.59
• LOG S: -1.82
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6