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

• ChemBase编号: 594926
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C20H25N3O3/c1-26-18-12-16-4-2-3-15(16)11-17(18)13-22-8-5-20(6-9-22,19(24)25)23-10-7-21-14-23/h7,10-12,14H,2-6,8-9,13H2,1H3,(H,24,25)
• InChIKey: CWAQQLWJZAPJAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0177784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69173026
• LogD (pH = 7.4): -0.114034034
• Log P: -0.14246808
• 摩尔折射率: 99.442 cm^3
• 极化性: 38.095676 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.05
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5