2-[(4-phenylazepan-1-yl)methyl]pyridine-3-carboxylic acid

• ChemBase编号: 339714
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(CN2CCC(c3ccccc3)CCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-19(23)17-9-4-11-20-18(17)14-21-12-5-8-16(10-13-21)15-6-2-1-3-7-15/h1-4,6-7,9,11,16H,5,8,10,12-14H2,(H,22,23)
• InChIKey: NKLRNEYBRAFXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-phenylazepan-1-yl)methyl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(4-phenylazepan-1-yl)methyl]pyridine-3-carboxylic acid
• 别名: 2-[(4-phenylazepan-1-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1474304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42207775
• LogD (pH = 7.4): 0.40013722
• Log P: 0.42249885
• 摩尔折射率: 90.5644 cm^3
• 极化性: 34.95989 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.51
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4