3-({1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase编号: 517451
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1cccc(c1)C(=O)O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13-21-12-17(19(25)22-13)11-18(24)23-7-5-14(6-8-23)9-15-3-2-4-16(10-15)20(26)27/h2-4,10,12,14H,5-9,11H2,1H3,(H,26,27)(H,21,22,25)
• InChIKey: RZFUATMRDZTULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]piperidin-4-yl}methyl)benzoic acid
• 别名: 3-({1-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.070822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4184352
• LogD (pH = 7.4): -2.0988822
• Log P: 1.0245438
• 摩尔折射率: 100.2316 cm^3
• 极化性: 37.99864 Å^3
• 极化表面积: 99.07 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.58
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5