3-(3,4-difluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]propanamide

• ChemBase编号: 770910
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: c1(c(ccc(c1)CCC(=O)NCC1(CCNCCC1)O)F)F
• Canonical SMILES: O=C(NCC1(O)CCNCCC1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H22F2N2O2/c17-13-4-2-12(10-14(13)18)3-5-15(21)20-11-16(22)6-1-8-19-9-7-16/h2,4,10,19,22H,1,3,5-9,11H2,(H,20,21)
• InChIKey: BIPNVGDNVATHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]propanamide
• IUPAC传统名: 3-(3,4-difluorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]propanamide
• 别名: 3-(3,4-difluorophenyl)-N-[(4-hydroxy-4-azepanyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.037101
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0544565
• LogD (pH = 7.4): -1.2054912
• Log P: 1.1524876
• 摩尔折射率: 80.1012 cm^3
• 极化性: 30.759562 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.1
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5