1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 862111
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1c(C)nn(c1C)CC)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-5-24-16(3)17(15(2)22-24)14-23-12-10-21(11-13-23,20(25)26)28-19-9-7-6-8-18(19)27-4/h6-9H,5,10-14H2,1-4H3,(H,25,26)
• InChIKey: RHMKBTSATXOACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.500139
• LogD (pH = 7.4): -0.5413638
• Log P: -0.5002995
• 摩尔折射率: 118.5657 cm^3
• 极化性: 41.264732 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.1330962

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.34
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7