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

• ChemBase编号: 483208
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N(C(=O)C1CC1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C22H34N4O/c1-24-12-8-21(9-13-24)25-14-6-19(7-15-25)17-26(22(27)20-2-3-20)16-18-4-10-23-11-5-18/h4-5,10-11,19-21H,2-3,6-9,12-17H2,1H3
• InChIKey: ZMRSXHDNEMJNEU-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)cyclopropanecarboxamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9764965
• LogD (pH = 7.4): -1.542072
• Log P: 1.2178737
• 摩尔折射率: 109.8344 cm^3
• 极化性: 42.814003 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: 1.37
• LOG S: -1.77
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6