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

• ChemBase编号: 513163
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)CC(CO)(C)C
• Canonical SMILES: OCC(CN1CCCC(C1)N(CCc1ccccc1)C)(C)C
• InChI: InChI=1S/C19H32N2O/c1-19(2,16-22)15-21-12-7-10-18(14-21)20(3)13-11-17-8-5-4-6-9-17/h4-6,8-9,18,22H,7,10-16H2,1-3H3
• InChIKey: CBEXKQVLOJJGLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0061764
• LogD (pH = 7.4): 0.5681656
• Log P: 3.0290458
• 摩尔折射率: 94.503 cm^3
• 极化性: 37.175896 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -1.77
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7