3-{1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 651559
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H20N4O3/c1-19-18-20-9-15(10-21-18)16(23)22-7-3-6-14(11-22)12-4-2-5-13(8-12)17(24)25/h2,4-5,8-10,14H,3,6-7,11H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: LHCPNBYJVAJDOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.043749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.035781752
• LogD (pH = 7.4): -1.6290563
• Log P: 1.5060179
• 摩尔折射率: 95.6987 cm^3
• 极化性: 34.78885 Å^3
• 极化表面积: 95.42 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: 2
• Log P: 0.67
• LOG S: -2.25
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4