2-(3-aminoazepan-1-yl)-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 525882
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c19-14-8-4-5-11-21(12-14)17-15(18(22)23)9-10-16(20-17)13-6-2-1-3-7-13/h1-3,6-7,9-10,14H,4-5,8,11-12,19H2,(H,22,23)
• InChIKey: PYMNOYVOEMPBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-aminoazepan-1-yl)-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-(3-aminoazepan-1-yl)-6-phenylpyridine-3-carboxylic acid
• 别名: 2-(3-aminoazepan-1-yl)-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4448502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96032596
• LogD (pH = 7.4): 0.99755263
• Log P: 0.99761146
• 摩尔折射率: 90.4256 cm^3
• 极化性: 35.703644 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.32
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3