(1R,2S)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-propyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 427142
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: [C@@H]1(C(=O)N(Cc2ccncc2)CC2CCN(C3CCN(CC3)C)CC2)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H40N4O/c1-3-4-22-17-24(22)25(30)29(18-20-5-11-26-12-6-20)19-21-7-15-28(16-8-21)23-9-13-27(2)14-10-23/h5-6,11-12,21-24H,3-4,7-10,13-19H2,1-2H3/t22-,24+/m0/s1
• InChIKey: DZBLYVQRGAEDPV-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-propyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-propyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• 别名: (1R*,2S*)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-propyl-N-(4-pyridinylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8003407
• LogD (pH = 7.4): -0.36591566
• Log P: 2.39403
• 摩尔折射率: 123.585 cm^3
• 极化性: 48.346447 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.44
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6