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

• ChemBase编号: 548245
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(2)16-22(27)11-4-13-25(14-12-22)21(26)18-9-7-17(8-10-18)19-5-3-6-20(23)15-19/h3,5-10,15,27H,4,11-14,16H2,1-2H3
• InChIKey: ITAJDPPMYNMYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[4-(3-fluorophenyl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[4-(3-fluorophenyl)benzoyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(3'-fluoro-4-biphenylyl)carbonyl]-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): -0.43657708
• LogD (pH = 7.4): 1.0721786
• Log P: 2.839001
• 摩尔折射率: 106.56 cm^3
• 极化性: 41.746964 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: 1.89
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4