2-methyl-4-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)butan-2-ol

• ChemBase编号: 784072
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N1(CC(N(Cc2ccc(CCC(O)(C)C)cc2)C)CC1)C
• Canonical SMILES: CN1CCC(C1)N(Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H30N2O/c1-18(2,21)11-9-15-5-7-16(8-6-15)13-20(4)17-10-12-19(3)14-17/h5-8,17,21H,9-14H2,1-4H3
• InChIKey: WZJQKQHDZPBAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[methyl(1-methyl-3-pyrrolidinyl)amino]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0906038
• LogD (pH = 7.4): 0.38738394
• Log P: 2.5445209
• 摩尔折射率: 90.4153 cm^3
• 极化性: 35.325314 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.27
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6