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

• ChemBase编号: 771776
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(C(=O)O)(CN(Cc2nc([nH]c2)CC2CCCC2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c[nH]c(n1)CC1CCCC1)C(=O)O
• InChI: InChI=1S/C19H29N3O2/c1-2-8-19(18(23)24)9-5-10-22(14-19)13-16-12-20-17(21-16)11-15-6-3-4-7-15/h2,12,15H,1,3-11,13-14H2,(H,20,21)(H,23,24)
• InChIKey: IFSKGKYTJHMISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.395491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5045064
• LogD (pH = 7.4): 0.51780576
• Log P: 0.5309333
• 摩尔折射率: 94.6253 cm^3
• 极化性: 36.86441 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: 2.55
• LOG S: -5.87
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7