3-[(3-chlorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 556055
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C1(C(=O)O)(CN(c2cc(ncn2)CC)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C19H22ClN3O2/c1-2-16-10-17(22-13-21-16)23-8-4-7-19(12-23,18(24)25)11-14-5-3-6-15(20)9-14/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3,(H,24,25)
• InChIKey: VRPSKVRCQXZQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-chlorobenzyl)-1-(6-ethylpyrimidin-4-yl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0454326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7679224
• LogD (pH = 7.4): 1.5049773
• Log P: 2.8628676
• 摩尔折射率: 98.9125 cm^3
• 极化性: 37.426437 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.64
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5