1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 374417
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H25N3O4/c1-25-14-16-12-15(4-5-17(16)26-2)13-21-10-6-19(7-11-21,18(23)24)22-9-3-8-20-22/h3-5,8-9,12H,6-7,10-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: OFNNLAZKZAFBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.154191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1548364
• LogD (pH = 7.4): -1.1774768
• Log P: -1.1544094
• 摩尔折射率: 109.1798 cm^3
• 极化性: 37.8331 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.22
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7