2-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 476712
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-20-9-10-21(12-14(22)11-20)17-15(18(23)24)7-8-16(19-17)13-5-3-2-4-6-13/h2-8,14,22H,9-12H2,1H3,(H,23,24)
• InChIKey: QOENWJJBHIAWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)-6-phenylpyridine-3-carboxylic acid
• 别名: 2-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4733827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.41370085
• LogD (pH = 7.4): -0.39682856
• Log P: -0.36798552
• 摩尔折射率: 92.6762 cm^3
• 极化性: 36.310184 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: 1.28
• LOG S: -2.68
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3