4-[(dimethylamino)methyl]-1-[2-(pyrrolidin-1-yl)benzoyl]azepan-4-ol

• ChemBase编号: 587424
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c(N2CCCC2)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccccc1N1CCCC1)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)16-20(25)10-7-14-23(15-11-20)19(24)17-8-3-4-9-18(17)22-12-5-6-13-22/h3-4,8-9,25H,5-7,10-16H2,1-2H3
• InChIKey: ZUOBNCDLDKBIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[2-(pyrrolidin-1-yl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[2-(pyrrolidin-1-yl)benzoyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[2-(1-pyrrolidinyl)benzoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7131425
• LogD (pH = 7.4): -0.20391345
• Log P: 1.5629151
• 摩尔折射率: 103.177 cm^3
• 极化性: 38.92765 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.22
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4