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

• ChemBase编号: 818045
• 分子式: C24H36N2O
• 平均质量: 368.55544
• 单一同位素质量: 368.28276378
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)C1CC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C1CC1
• InChI: InChI=1S/C24H36N2O/c1-19-6-2-3-7-21(19)14-17-25-15-12-20(13-16-25)18-26(23-8-4-5-9-23)24(27)22-10-11-22/h2-3,6-7,20,22-23H,4-5,8-18H2,1H3
• InChIKey: YFEPOICERJCRDS-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)cyclopropanecarboxamide
• IUPAC传统名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.245849
• LogD (pH = 7.4): 2.6847582
• Log P: 4.5655246
• 摩尔折射率: 112.7496 cm^3
• 极化性: 43.89683 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7