1-(5-chloropyrimidin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 634664
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: c1(N2CCC(C(=O)O)(Oc3c(nccc3)C)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C16H17ClN4O3/c1-11-13(3-2-6-18-11)24-16(14(22)23)4-7-21(8-5-16)15-19-9-12(17)10-20-15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,22,23)
• InChIKey: UZSCMKWYXDGDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyrimidin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-chloropyrimidin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(5-chloropyrimidin-2-yl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1756668
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.13332748
• LogD (pH = 7.4): -1.4337566
• Log P: 0.0994891
• 摩尔折射率: 88.4449 cm^3
• 极化性: 33.642544 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.87
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4