1-(4-{[4-(2-aminoethyl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 832171
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)C)CC(CN(Cc2ccc(cc2)CCN)CC1)O
• Canonical SMILES: NCCc1ccc(cc1)CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C16H25N3O2/c1-13(20)19-9-8-18(11-16(21)12-19)10-15-4-2-14(3-5-15)6-7-17/h2-5,16,21H,6-12,17H2,1H3
• InChIKey: WOBHSBQYBVNWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2-aminoethyl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(2-aminoethyl)phenyl]methyl}-6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-[4-(2-aminoethyl)benzyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.4433703
• LogD (pH = 7.4): -3.0233645
• Log P: -0.2272488
• 摩尔折射率: 84.1129 cm^3
• 极化性: 32.81323 Å^3
• 极化表面积: 69.8 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: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.47
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 4