4-[(4-chlorophenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 542346
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: c1(N2CCC(C(=O)O)(Cc3ccc(Cl)cc3)CC2)ncccn1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccn1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN3O2/c18-14-4-2-13(3-5-14)12-17(15(22)23)6-10-21(11-7-17)16-19-8-1-9-20-16/h1-5,8-9H,6-7,10-12H2,(H,22,23)
• InChIKey: FNECUWKBTBSFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chlorophenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(4-chlorophenyl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-chlorobenzyl)-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.0898194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0898125
• LogD (pH = 7.4): 0.4630676
• Log P: 3.2276433
• 摩尔折射率: 89.4806 cm^3
• 极化性: 33.835854 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4