1-(cyclohex-3-en-1-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 633706
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)CC1CC=CCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCC=CC1)n1ccnc1C
• InChI: InChI=1S/C17H25N3O2/c1-14-18-9-12-20(14)17(16(21)22)7-10-19(11-8-17)13-15-5-3-2-4-6-15/h2-3,9,12,15H,4-8,10-11,13H2,1H3,(H,21,22)
• InChIKey: CNDOGILBRNYAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(cyclohex-3-en-1-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5929856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9736835
• LogD (pH = 7.4): -1.1465236
• Log P: -1.0531448
• 摩尔折射率: 86.7873 cm^3
• 极化性: 33.18555 Å^3
• 极化表面积: 58.36 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: 2.38
• LOG S: -5.51
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4