(2,2-dimethylpropyl)(methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 331654
• 分子式: C21H36N2
• 平均质量: 316.52394
• 单一同位素质量: 316.28784916
• SMILES: N1(CC(CN(CC(C)(C)C)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: CN(CC(C)(C)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H36N2/c1-18-9-6-7-11-20(18)12-14-23-13-8-10-19(16-23)15-22(5)17-21(2,3)4/h6-7,9,11,19H,8,10,12-17H2,1-5H3
• InChIKey: PKHJDEZZQLFRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-dimethylpropyl)(methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: (2,2-dimethylpropyl)(methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: (2,2-dimethylpropyl)methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1223516
• LogD (pH = 7.4): 1.079747
• Log P: 4.867993
• 摩尔折射率: 102.7095 cm^3
• 极化性: 40.216625 Å^3
• 极化表面积: 6.48 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: 4.93
• LOG S: -2.7
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7