3-(4-chlorophenyl)-1-(6-hydroxy-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 528961
• 分子式: C14H19ClN2O2
• 平均质量: 282.76586
• 单一同位素质量: 282.11350554
• SMILES: N1(C(=O)CCc2ccc(Cl)cc2)CC(O)CNCC1
• Canonical SMILES: OC1CNCCN(C1)C(=O)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H19ClN2O2/c15-12-4-1-11(2-5-12)3-6-14(19)17-8-7-16-9-13(18)10-17/h1-2,4-5,13,16,18H,3,6-10H2
• InChIKey: XHUNFOFMXBJEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-(6-hydroxy-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-1-(6-hydroxy-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.50625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.311671
• LogD (pH = 7.4): 0.42185107
• Log P: 1.1337537
• 摩尔折射率: 75.1049 cm^3
• 极化性: 29.561478 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.34
• LOG S: -2.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3