1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 663196
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C19H25N3O4/c1-14-11-20-22(12-14)19(18(23)24)6-8-21(9-7-19)13-15-4-5-16(25-2)10-17(15)26-3/h4-5,10-12H,6-9,13H2,1-3H3,(H,23,24)
• InChIKey: LYRGEZWQRPLNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2,4-dimethoxyphenyl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,4-dimethoxybenzyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0792673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6740941
• LogD (pH = 7.4): -0.71694785
• Log P: -0.67445606
• 摩尔折射率: 109.1171 cm^3
• 极化性: 37.7475 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.66
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6