1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 522391
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(n(cnc1)C1CCCC1)CN1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1cncn1C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H31N3O3/c1-25-11-5-9-19(18(23)24)8-4-10-21(14-19)13-17-12-20-15-22(17)16-6-2-3-7-16/h12,15-16H,2-11,13-14H2,1H3,(H,23,24)
• InChIKey: RCWQYEPSYGBQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-cyclopentylimidazol-4-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4041553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66441023
• LogD (pH = 7.4): -0.44303188
• Log P: -0.44073918
• 摩尔折射率: 97.3537 cm^3
• 极化性: 37.80778 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.94
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8