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

• ChemBase编号: 445132
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCc2nc[nH]c2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCCc1c[nH]cn1
• InChI: InChI=1S/C24H35N5O/c1-19-4-2-3-5-21(19)17-28-12-9-23(10-13-28)29-14-7-20(8-15-29)24(30)26-11-6-22-16-25-18-27-22/h2-5,16,18,20,23H,6-15,17H2,1H3,(H,25,27)(H,26,30)
• InChIKey: XAVPOTDCAIDKNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2336774
• LogD (pH = 7.4): -1.0114877
• Log P: 1.8692019
• 摩尔折射率: 121.9384 cm^3
• 极化性: 47.091637 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.95
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7