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

• ChemBase编号: 373942
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC(CC)C)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C24H39N3O/c1-4-19(2)17-25-24(28)21-9-15-27(16-10-21)23-11-13-26(14-12-23)18-22-8-6-5-7-20(22)3/h5-8,19,21,23H,4,9-18H2,1-3H3,(H,25,28)
• InChIKey: NAJRBHQFIYALEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.150103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6801932
• LogD (pH = 7.4): 0.8049232
• Log P: 3.633586
• 摩尔折射率: 118.539 cm^3
• 极化性: 46.23272 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6