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

• ChemBase编号: 784352
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nc2c(n1C)cccc2)NC1CC1
• InChI: InChI=1S/C23H33N5O/c1-26-21-7-3-2-6-20(21)25-22(26)16-27-13-10-19(11-14-27)28-12-4-5-17(15-28)23(29)24-18-8-9-18/h2-3,6-7,17-19H,4-5,8-16H2,1H3,(H,24,29)
• InChIKey: LGPXABUTNNOYMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.866907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3229756
• LogD (pH = 7.4): -0.9616831
• Log P: 1.6358654
• 摩尔折射率: 115.344 cm^3
• 极化性: 46.120472 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.01
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5