N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 575706
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(n(ccn1)C)CNC(=O)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCc1nccn1C
• InChI: InChI=1S/C24H35N5O/c1-19-5-3-4-6-21(19)18-28-12-9-22(10-13-28)29-14-7-20(8-15-29)24(30)26-17-23-25-11-16-27(23)2/h3-6,11,16,20,22H,7-10,12-15,17-18H2,1-2H3,(H,26,30)
• InChIKey: XSJPPMSULPKNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.683577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.018211
• LogD (pH = 7.4): -0.99900573
• Log P: 1.8475598
• 摩尔折射率: 121.9849 cm^3
• 极化性: 47.00883 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.04
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6