N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)cyclohexane-1-carboxamide

• ChemBase编号: 486693
• 分子式: C24H38N2O
• 平均质量: 370.57132
• 单一同位素质量: 370.29841385
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)C1(C)CCCCC1
• Canonical SMILES: CN(C(=O)C1(C)CCCCC1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H38N2O/c1-20-10-5-6-12-22(20)13-17-26-16-9-11-21(19-26)18-25(3)23(27)24(2)14-7-4-8-15-24/h5-6,10,12,21H,4,7-9,11,13-19H2,1-3H3
• InChIKey: HKXGXFJKFNMZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)cyclohexane-1-carboxamide
• IUPAC传统名: N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)cyclohexane-1-carboxamide
• 别名: N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7970561
• LogD (pH = 7.4): 3.1854913
• Log P: 5.1421
• 摩尔折射率: 114.5416 cm^3
• 极化性: 44.63373 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6