4-[(dimethylamino)methyl]-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]azepan-4-ol

• ChemBase编号: 652802
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H34N2O3/c1-20(2,25)12-10-17-6-8-18(9-7-17)19(24)23-14-5-11-21(26,13-15-23)16-22(3)4/h6-9,25-26H,5,10-16H2,1-4H3
• InChIKey: CJDAZIQOCBZVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.329507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5634726
• LogD (pH = 7.4): -0.054716937
• Log P: 1.7121055
• 摩尔折射率: 106.4363 cm^3
• 极化性: 40.89898 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.33
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6