5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyridine-2,4-diol

• ChemBase编号: 823401
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)c(cc(nc1)O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c24-18-14-19(25)21-15-17(18)20(26)23-11-5-10-22(12-13-23)9-4-8-16-6-2-1-3-7-16/h1-3,6-7,14-15H,4-5,8-13H2,(H2,21,24,25)
• InChIKey: GFEZIFABUWBRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyridine-2,4-diol
• IUPAC传统名: 5-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyridine-2,4-diol
• 别名: 5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.933253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39462715
• LogD (pH = 7.4): 2.1510317
• Log P: 2.5957747
• 摩尔折射率: 101.9323 cm^3
• 极化性: 38.526527 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.93
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5