2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 327970
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1N1CCCC(C1)Cn1cncc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(27)18-8-9-19(17-6-2-1-3-7-17)23-20(18)25-11-4-5-16(14-25)13-24-12-10-22-15-24/h1-3,6-10,12,15-16H,4-5,11,13-14H2,(H,26,27)
• InChIKey: IOXNWZFABVBOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• 别名: 2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7288337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.297171
• LogD (pH = 7.4): 2.041047
• Log P: 2.4897864
• 摩尔折射率: 104.7553 cm^3
• 极化性: 40.495937 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.96
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5