4-(2-methyl-1H-imidazol-1-yl)-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 593394
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C20H23N3O3/c1-14-21-9-12-23(14)20(19(25)26)7-10-22(11-8-20)18(24)17-13-16(17)15-5-3-2-4-6-15/h2-6,9,12,16-17H,7-8,10-11,13H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: GZBFXWGFSRUBGN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7074528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059029575
• LogD (pH = 7.4): -0.28506267
• Log P: 0.041779593
• 摩尔折射率: 96.2397 cm^3
• 极化性: 37.192356 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4