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

• ChemBase编号: 793351
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(N(CC(=C)C)CC)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)CC(=C)C
• InChI: InChI=1S/C25H39N3O/c1-5-27(18-20(2)3)25(29)22-10-16-28(17-11-22)24-12-14-26(15-13-24)19-23-9-7-6-8-21(23)4/h6-9,22,24H,2,5,10-19H2,1,3-4H3
• InChIKey: WQRWYMXEDSPUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N-ethyl-1'-(2-methylbenzyl)-N-(2-methyl-2-propen-1-yl)-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): -1.7985016
• LogD (pH = 7.4): 0.7333546
• Log P: 3.4998093
• 摩尔折射率: 123.2838 cm^3
• 极化性: 47.842472 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.99
• LOG S: -2.73
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6