2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 863335
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(c2ncncc2)CCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)15-6-2-1-4-13(15)10-20-9-3-5-14(11-20)16-7-8-18-12-19-16/h1-2,4,6-8,12,14H,3,5,9-11H2,(H,21,22)
• InChIKey: HOCNWBDPDBCYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2306237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52580684
• LogD (pH = 7.4): -0.5324067
• Log P: -0.5247193
• 摩尔折射率: 84.7549 cm^3
• 极化性: 32.22063 Å^3
• 极化表面积: 66.32 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: 1.38
• LOG S: -2.55
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4