N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)but-3-enamide

• ChemBase编号: 846169
• 分子式: C24H36N2O
• 平均质量: 368.55544
• 单一同位素质量: 368.28276378
• SMILES: N(C(=O)CC=C)(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: C=CCC(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H36N2O/c1-3-8-24(27)26(23-11-6-7-12-23)19-21-13-16-25(17-14-21)18-15-22-10-5-4-9-20(22)2/h3-5,9-10,21,23H,1,6-8,11-19H2,2H3
• InChIKey: NRELPMIOKADINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)but-3-enamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)but-3-enamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-butenamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3071706
• LogD (pH = 7.4): 2.7460787
• Log P: 4.626845
• 摩尔折射率: 114.6224 cm^3
• 极化性: 44.397984 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.2
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8