1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 784239
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)O)(CN(Cc2nc([nH]c2)CC2CCCC2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1)CC1CC1
• InChI: InChI=1S/C20H31N3O2/c24-19(25)20(11-16-6-7-16)8-3-9-23(14-20)13-17-12-21-18(22-17)10-15-4-1-2-5-15/h12,15-16H,1-11,13-14H2,(H,21,22)(H,24,25)
• InChIKey: KJIVGCFJCSWXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3-(cyclopropylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3891988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6319645
• LogD (pH = 7.4): 0.64587396
• Log P: 0.6596828
• 摩尔折射率: 97.3276 cm^3
• 极化性: 38.22059 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -6.11
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7