1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 748310
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cncn1C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H29N3O2/c1-2-9-19(18(23)24)10-6-11-21(14-19)13-17-12-20-15-22(17)16-7-4-3-5-8-16/h2,12,15-16H,1,3-11,13-14H2,(H,23,24)
• InChIKey: HNVDTNRQMFZKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4122941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24426912
• LogD (pH = 7.4): 0.45583108
• Log P: 0.45540923
• 摩尔折射率: 95.3189 cm^3
• 极化性: 36.861015 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.03
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6