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

• ChemBase编号: 329810
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C(=O)(N(CC)C)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C22H35N3O/c1-4-23(3)22(26)19-9-15-25(16-10-19)21-11-13-24(14-12-21)17-20-8-6-5-7-18(20)2/h5-8,19,21H,4,9-17H2,1-3H3
• InChIKey: GPCFESRKXHDSSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7731118
• LogD (pH = 7.4): -0.24125664
• Log P: 2.5251982
• 摩尔折射率: 109.8391 cm^3
• 极化性: 42.541794 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.82
• LOG S: -1.67
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4