3-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 681759
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c1-13-17(11-21-20(22-13)23(2)3)18(25)24-9-5-8-16(12-24)14-6-4-7-15(10-14)19(26)27/h4,6-7,10-11,16H,5,8-9,12H2,1-3H3,(H,26,27)
• InChIKey: KKSIXRXBZGGSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.068772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80193806
• LogD (pH = 7.4): -0.86219275
• Log P: 2.0064788
• 摩尔折射率: 104.525 cm^3
• 极化性: 38.382416 Å^3
• 极化表面积: 86.63 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: 2.52
• LOG S: -4.04
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4