2,2-dimethyl-3-{[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}propan-1-ol

• ChemBase编号: 628333
• 分子式: C20H34N2O
• 平均质量: 318.49676
• 单一同位素质量: 318.26711372
• SMILES: N1(CC(CN(CC(CO)(C)C)CCc2ccccc2)CCC1)C
• Canonical SMILES: OCC(CN(CC1CCCN(C1)C)CCc1ccccc1)(C)C
• InChI: InChI=1S/C20H34N2O/c1-20(2,17-23)16-22(13-11-18-8-5-4-6-9-18)15-19-10-7-12-21(3)14-19/h4-6,8-9,19,23H,7,10-17H2,1-3H3
• InChIKey: LEYJWIRJHIMMAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5019224
• LogD (pH = 7.4): -0.1074405
• Log P: 3.0738003
• 摩尔折射率: 99.443 cm^3
• 极化性: 39.02216 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: 4.15
• LOG S: -3.42
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8