4-[(dimethylamino)methyl]-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]azepan-4-ol

• ChemBase编号: 477776
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C1(C(=O)N2CCC(CN(C)C)(O)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)C1(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O2/c1-21(2)14-18(24)8-3-12-22(13-11-18)17(23)19(9-10-19)15-4-6-16(20)7-5-15/h4-7,24H,3,8-14H2,1-2H3
• InChIKey: SFSYBKGHMGBBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4683625
• LogD (pH = 7.4): 0.040393207
• Log P: 1.8072157
• 摩尔折射率: 92.7485 cm^3
• 极化性: 35.823513 Å^3
• 极化表面积: 43.78 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: 1.51
• LOG S: -2.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4