1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-hydroxyethan-1-one

• ChemBase编号: 518540
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(CN(C(=O)CO)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-13(2)16-11-20(17(22)12-21)9-3-8-19(16)10-14-4-6-15(18)7-5-14/h4-7,13,16,21H,3,8-12H2,1-2H3
• InChIKey: ALZDFDYBQIHVGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-hydroxyethanone
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89905244
• LogD (pH = 7.4): 0.8737881
• Log P: 1.6781404
• 摩尔折射率: 85.1204 cm^3
• 极化性: 32.871212 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: 2.12
• LOG S: -3.26
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4