4-(2-methyl-1H-imidazol-1-yl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 343737
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2cc3c(cc2C)OCO3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cc2OCOc2cc1C)n1ccnc1C
• InChI: InChI=1S/C19H23N3O4/c1-13-9-16-17(26-12-25-16)10-15(13)11-21-6-3-19(4-7-21,18(23)24)22-8-5-20-14(22)2/h5,8-10H,3-4,6-7,11-12H2,1-2H3,(H,23,24)
• InChIKey: IROHBFQQSLRGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1379445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7520146
• LogD (pH = 7.4): -0.7639212
• Log P: -0.7272765
• 摩尔折射率: 95.3464 cm^3
• 极化性: 36.956272 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.52
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4