4-(4-chlorophenoxy)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 485371
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(N2CCC(C(=O)O)(CC2)Oc2ccc(Cl)cc2)nc(ccn1)C
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)c1nccc(n1)C)C(=O)O
• InChI: InChI=1S/C17H18ClN3O3/c1-12-6-9-19-16(20-12)21-10-7-17(8-11-21,15(22)23)24-14-4-2-13(18)3-5-14/h2-6,9H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: DJYFCVBDCZJYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-chlorophenoxy)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorophenoxy)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.31719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8497511
• LogD (pH = 7.4): -0.46611157
• Log P: 1.8988932
• 摩尔折射率: 90.6018 cm^3
• 极化性: 34.46684 Å^3
• 极化表面积: 75.55 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: 3.07
• LOG S: -3.96
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4