1-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 677766
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)C)CC(CN(C2CCN(c3c(c(ccc3)C)C)CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C20H31N3O2/c1-15-5-4-6-20(16(15)2)21-9-7-18(8-10-21)23-12-11-22(17(3)24)13-19(25)14-23/h4-6,18-19,25H,7-14H2,1-3H3
• InChIKey: MCFITRUIEXWIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[1-(2,3-dimethylphenyl)-4-piperidinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2401083
• LogD (pH = 7.4): 0.540972
• Log P: 1.5786176
• 摩尔折射率: 102.3039 cm^3
• 极化性: 38.99231 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.42
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2