1-{6-hydroxy-4-[1-(2-methylphenyl)piperidin-4-yl]-1,4-diazepan-1-yl}propan-1-one

• ChemBase编号: 433570
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CC)CC(CN(C2CCN(c3c(C)cccc3)CC2)CC1)O
• Canonical SMILES: CCC(=O)N1CCN(CC(C1)O)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H31N3O2/c1-3-20(25)23-13-12-22(14-18(24)15-23)17-8-10-21(11-9-17)19-7-5-4-6-16(19)2/h4-7,17-18,24H,3,8-15H2,1-2H3
• InChIKey: GBHUZMWFEWRGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[1-(2-methylphenyl)piperidin-4-yl]-1,4-diazepan-1-yl}propan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[1-(2-methylphenyl)piperidin-4-yl]-1,4-diazepan-1-yl}propan-1-one
• 别名: 1-[1-(2-methylphenyl)piperidin-4-yl]-4-propionyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96828
• LogD (pH = 7.4): 0.81543833
• Log P: 1.765732
• 摩尔折射率: 101.8896 cm^3
• 极化性: 39.069958 Å^3
• 极化表面积: 47.02 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: 2.06
• LOG S: -3.48
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3