N-cyclopropyl-1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 754148
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(ccc(c3)C)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cc(C)ccc1C)NC1CC1
• InChI: InChI=1S/C23H35N3O/c1-17-5-6-18(2)20(14-17)15-25-12-9-22(10-13-25)26-11-3-4-19(16-26)23(27)24-21-7-8-21/h5-6,14,19,21-22H,3-4,7-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: FCWUKSIGZRQRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2,5-dimethylbenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.902455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.349401
• LogD (pH = 7.4): 0.05641446
• Log P: 3.0796075
• 摩尔折射率: 112.2922 cm^3
• 极化性: 43.571682 Å^3
• 极化表面积: 35.58 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: 3.17
• LOG S: -3.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5