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

• ChemBase编号: 573259
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)(C(=O)O)n1ccnc1
• InChI: InChI=1S/C19H25N3O4/c1-25-13-16-11-15(3-4-17(16)26-2)12-21-8-5-19(6-9-21,18(23)24)22-10-7-20-14-22/h3-4,7,10-11,14H,5-6,8-9,12-13H2,1-2H3,(H,23,24)
• InChIKey: LPHNECLUOVMCGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1073985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8058592
• LogD (pH = 7.4): -1.2172312
• Log P: -1.2533782
• 摩尔折射率: 98.1279 cm^3
• 极化性: 37.83852 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: 1.18
• LOG S: -4.9
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7