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

• ChemBase编号: 850643
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1cccc(c1)C(=O)O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H25N3O4/c1-14-10-15(2)24(21(28)22-14)13-19(25)23-8-6-16(7-9-23)11-17-4-3-5-18(12-17)20(26)27/h3-5,10,12,16H,6-9,11,13H2,1-2H3,(H,26,27)
• InChIKey: SDQNGTUAVBMVCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.069496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08426223
• LogD (pH = 7.4): -1.5907145
• Log P: 1.527151
• 摩尔折射率: 106.6141 cm^3
• 极化性: 39.833263 Å^3
• 极化表面积: 90.28 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: 1
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5