4-(4-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 855301
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N1(CC(CC1)N(C)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN(C1CCN(C1)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H30N2O/c1-18(2,21)11-9-15-5-7-16(8-6-15)13-20-12-10-17(14-20)19(3)4/h5-8,17,21H,9-14H2,1-4H3
• InChIKey: YZPKZQDEVQNUJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1530079
• LogD (pH = 7.4): 0.24394922
• 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: 1.81
• LOG S: -1.86
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6