4-[(4-chlorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 539936
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(N2CCC(C(=O)O)(Cc3ccc(Cl)cc3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C18H20ClN3O3/c1-25-16-10-15(20-12-21-16)22-8-6-18(7-9-22,17(23)24)11-13-2-4-14(19)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,23,24)
• InChIKey: GONRSLFRZVRRKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-(6-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.498467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1541297
• LogD (pH = 7.4): 0.71819925
• Log P: 2.6606932
• 摩尔折射率: 96.6248 cm^3
• 极化性: 36.374866 Å^3
• 极化表面积: 75.55 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: 3.55
• LOG S: -4.47
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5