1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 722661
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(nn(c1)C)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1cn(nc1C)C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-14-15(12-21(2)20-14)13-22-10-8-19(9-11-22,18(23)24)26-17-7-5-4-6-16(17)25-3/h4-7,12H,8-11,13H2,1-3H3,(H,23,24)
• InChIKey: WFQPXWARWUUEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0299938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0557915
• LogD (pH = 7.4): -1.1189551
• Log P: -1.0568998
• 摩尔折射率: 108.6674 cm^3
• 极化性: 37.66893 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: 1.64
• LOG S: -5.29
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6