2,2-dimethyl-3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]propan-1-ol

• ChemBase编号: 607832
• 分子式: C21H36N2O
• 平均质量: 332.52334
• 单一同位素质量: 332.28276378
• SMILES: N1(CC(CN(CC(CO)(C)C)C)CCC1)CCc1c(C)cccc1
• Canonical SMILES: OCC(CN(CC1CCCN(C1)CCc1ccccc1C)C)(C)C
• InChI: InChI=1S/C21H36N2O/c1-18-8-5-6-10-20(18)11-13-23-12-7-9-19(15-23)14-22(4)16-21(2,3)17-24/h5-6,8,10,19,24H,7,9,11-17H2,1-4H3
• InChIKey: LLLDTLYUFFSMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]propan-1-ol
• 别名: 2,2-dimethyl-3-[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2685313
• LogD (pH = 7.4): 0.16823976
• Log P: 3.5872216
• 摩尔折射率: 104.4842 cm^3
• 极化性: 40.788227 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -2.29
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8