3-{1-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propanoic acid

• ChemBase编号: 670617
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1n(cc(n1)CCC(=O)O)C1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)CCC(=O)O)NC1CCCCC1
• InChI: InChI=1S/C17H27N5O3/c23-16(24)7-6-14-12-22(20-19-14)15-8-10-21(11-9-15)17(25)18-13-4-2-1-3-5-13/h12-13,15H,1-11H2,(H,18,25)(H,23,24)
• InChIKey: WAHDADYQZSMGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propanoic acid
• IUPAC传统名: 3-{1-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propanoic acid
• 别名: 3-(1-{1-[(cyclohexylamino)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.041145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5506434
• LogD (pH = 7.4): -2.2155445
• Log P: 0.9195645
• 摩尔折射率: 103.1131 cm^3
• 极化性: 35.35879 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.17
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5