1-[4-(hydroxymethyl)pyridine-2-carbonyl]-4-(propan-2-yl)-1,4-diazepan-6-ol

• ChemBase编号: 820831
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)c2nccc(c2)CO)CC(CN(CC1)C(C)C)O
• Canonical SMILES: OCc1ccnc(c1)C(=O)N1CCN(CC(C1)O)C(C)C
• InChI: InChI=1S/C15H23N3O3/c1-11(2)17-5-6-18(9-13(20)8-17)15(21)14-7-12(10-19)3-4-16-14/h3-4,7,11,13,19-20H,5-6,8-10H2,1-2H3
• InChIKey: NNQNYLRFEHNYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)pyridine-2-carbonyl]-4-(propan-2-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[4-(hydroxymethyl)pyridine-2-carbonyl]-4-isopropyl-1,4-diazepan-6-ol
• 别名: 1-{[4-(hydroxymethyl)pyridin-2-yl]carbonyl}-4-isopropyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.25829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6106482
• LogD (pH = 7.4): -0.8808238
• Log P: -0.33776602
• 摩尔折射率: 80.3968 cm^3
• 极化性: 30.89528 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.43
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3