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

• ChemBase编号: 495064
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C1(C(=O)O)(CN(Cc2nc([nH]c2)CC2CCCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1)C(=O)O
• InChI: InChI=1S/C19H31N3O3/c1-25-10-8-19(18(23)24)7-4-9-22(14-19)13-16-12-20-17(21-16)11-15-5-2-3-6-15/h12,15H,2-11,13-14H2,1H3,(H,20,21)(H,23,24)
• InChIKey: XUFWILMBGRNEJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3329682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40147784
• LogD (pH = 7.4): -0.40415245
• Log P: -0.3770556
• 摩尔折射率: 96.6601 cm^3
• 极化性: 37.81113 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.45
• LOG S: -5.06
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8