1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 628451
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)CCC2)n1ccnc1C
• InChI: InChI=1S/C20H23N3O3/c1-14-21-9-12-23(14)20(19(25)26)7-10-22(11-8-20)18(24)17-6-5-15-3-2-4-16(15)13-17/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3,(H,25,26)
• InChIKey: HEBVIXCYFGCODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.575736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7183793
• LogD (pH = 7.4): 0.3754701
• Log P: 0.73013437
• 摩尔折射率: 97.7486 cm^3
• 极化性: 36.82727 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.98
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3