2-{[4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 857729
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(CN2CCN(c3ccncc3)CCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C17H20N4O2/c22-17(23)15-3-1-6-19-16(15)13-20-9-2-10-21(12-11-20)14-4-7-18-8-5-14/h1,3-8H,2,9-13H2,(H,22,23)
• InChIKey: KAXBJYJJXKFZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(pyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-[(4-pyridin-4-yl-1,4-diazepan-1-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1578572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1558125
• LogD (pH = 7.4): -0.6344781
• Log P: -0.42371342
• 摩尔折射率: 88.4349 cm^3
• 极化性: 33.435146 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -0.64
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4