1-(4-chloro-2-fluorobenzoyl)-4-[(dimethylamino)methyl]azepan-4-ol

• ChemBase编号: 485743
• 分子式: C16H22ClFN2O2
• 平均质量: 328.8094832
• 单一同位素质量: 328.13538385
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c(cc(cc1)Cl)F
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(cc1F)Cl)C
• InChI: InChI=1S/C16H22ClFN2O2/c1-19(2)11-16(22)6-3-8-20(9-7-16)15(21)13-5-4-12(17)10-14(13)18/h4-5,10,22H,3,6-9,11H2,1-2H3
• InChIKey: FLYRILNKOQDRNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorobenzoyl)-4-[(dimethylamino)methyl]azepan-4-ol
• IUPAC传统名: 1-(4-chloro-2-fluorobenzoyl)-4-[(dimethylamino)methyl]azepan-4-ol
• 别名: 1-(4-chloro-2-fluorobenzoyl)-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4797577
• LogD (pH = 7.4): 0.028997883
• Log P: 1.7958204
• 摩尔折射率: 86.2286 cm^3
• 极化性: 32.746162 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3