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

• ChemBase编号: 422968
• 分子式: C21H34N2
• 平均质量: 314.50806
• 单一同位素质量: 314.2721991
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(C2CCCC2)C)CC1
• Canonical SMILES: CN(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C21H34N2/c1-18-7-3-4-8-20(18)13-16-23-14-11-19(12-15-23)17-22(2)21-9-5-6-10-21/h3-4,7-8,19,21H,5-6,9-17H2,1-2H3
• InChIKey: VCKHSDXPDLADAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.3278887
• LogD (pH = 7.4): -0.77816164
• Log P: 4.558834
• 摩尔折射率: 101.0792 cm^3
• 极化性: 39.473362 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.23
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6