4-{3-[4-(dimethylamino)azepane-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 418971
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H32N2O2/c1-20(2,24)12-10-16-7-5-8-17(15-16)19(23)22-13-6-9-18(11-14-22)21(3)4/h5,7-8,15,18,24H,6,9-14H2,1-4H3
• InChIKey: XBWKWZCQWCGVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(dimethylamino)azepane-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[4-(dimethylamino)azepane-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[4-(dimethylamino)-1-azepanyl]carbonyl}phenyl)-2-methyl-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): -0.95833254
• LogD (pH = 7.4): 0.11356727
• Log P: 2.4784389
• 摩尔折射率: 100.2544 cm^3
• 极化性: 38.44215 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5