N-cyclopropyl-1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 450969
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(c1)N(C)C)NC1CC1
• InChI: InChI=1S/C23H34N4O2/c1-25(2)21-5-3-4-18(16-21)23(29)27-14-10-20(11-15-27)26-12-8-17(9-13-26)22(28)24-19-6-7-19/h3-5,16-17,19-20H,6-15H2,1-2H3,(H,24,28)
• InChIKey: INHGRHFGESUMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[3-(dimethylamino)benzoyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[3-(dimethylamino)benzoyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9491931
• LogD (pH = 7.4): -0.47615063
• Log P: 1.3614968
• 摩尔折射率: 117.1215 cm^3
• 极化性: 44.313095 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -4.24
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4