2-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-2-yl)acetic acid

• ChemBase编号: 849461
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(CC(=O)O)CCCC1)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCCC1CC(=O)O
• InChI: InChI=1S/C19H23N3O3/c1-25-17-7-5-15(6-8-17)19-20-11-14(12-21-19)13-22-9-3-2-4-16(22)10-18(23)24/h5-8,11-12,16H,2-4,9-10,13H2,1H3,(H,23,24)
• InChIKey: RRDVEIQTWXVXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-2-yl)acetic acid
• IUPAC传统名: (1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-2-yl)acetic acid
• 别名: (1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-2-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4094398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2233489
• LogD (pH = 7.4): -0.23023069
• Log P: -0.22168782
• 摩尔折射率: 105.7355 cm^3
• 极化性: 37.365067 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.87
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6