3-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 584046
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(ncc(CN2CC(c3cc(C(=O)O)ccc3)CCC2)cn1)c1ncccc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H22N4O2/c27-22(28)18-6-3-5-17(11-18)19-7-4-10-26(15-19)14-16-12-24-21(25-13-16)20-8-1-2-9-23-20/h1-3,5-6,8-9,11-13,19H,4,7,10,14-15H2,(H,27,28)
• InChIKey: UWPZWZGXCMLZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 3-{1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7677996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4554724
• LogD (pH = 7.4): 0.45085734
• Log P: 0.45954654
• 摩尔折射率: 118.112 cm^3
• 极化性: 41.610954 Å^3
• 极化表面积: 79.21 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5