4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylbenzoyl)azepan-4-ol

• ChemBase编号: 535085
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cc(F)ccc1C)C
• InChI: InChI=1S/C17H25FN2O2/c1-13-5-6-14(18)11-15(13)16(21)20-9-4-7-17(22,8-10-20)12-19(2)3/h5-6,11,22H,4,7-10,12H2,1-3H3
• InChIKey: FKYGIYKUILZJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylbenzoyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylbenzoyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylbenzoyl)-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): -1.570381
• LogD (pH = 7.4): -0.061625406
• Log P: 1.7051971
• 摩尔折射率: 86.465 cm^3
• 极化性: 32.58616 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: 0.93
• LOG S: -2.24
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3