4-[(dimethylamino)methyl]-1-{[3-(trifluoromethoxy)phenyl]methyl}azepan-4-ol

• ChemBase编号: 704610
• 分子式: C17H25F3N2O2
• 平均质量: 346.3878096
• 单一同位素质量: 346.18681271
• SMILES: C(Oc1cc(CN2CCC(CN(C)C)(O)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C17H25F3N2O2/c1-21(2)13-16(23)7-4-9-22(10-8-16)12-14-5-3-6-15(11-14)24-17(18,19)20/h3,5-6,11,23H,4,7-10,12-13H2,1-2H3
• InChIKey: RSLHXHSTTCUXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[3-(trifluoromethoxy)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[3-(trifluoromethoxy)phenyl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[3-(trifluoromethoxy)benzyl]-4-azepanol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.370425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0792522
• LogD (pH = 7.4): -0.038676403
• Log P: 3.1235898
• 摩尔折射率: 83.9486 cm^3
• 极化性: 33.40951 Å^3
• 极化表面积: 35.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.67
• 极化表面积: 35.94 Å^2