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

• ChemBase编号: 481534
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CCCCCC2)CC1)CCC(=O)O
• Canonical SMILES: O=C(C1CCCCCC1)N1CCC(CC1)Cn1nnc(c1)CCC(=O)O
• InChI: InChI=1S/C19H30N4O3/c24-18(25)8-7-17-14-23(21-20-17)13-15-9-11-22(12-10-15)19(26)16-5-3-1-2-4-6-16/h14-16H,1-13H2,(H,24,25)
• InChIKey: IFSCIWYPNPKQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}propanoic acid
• IUPAC传统名: 3-{1-[(1-cycloheptanecarbonylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}propanoic acid
• 别名: 3-(1-{[1-(cycloheptylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.886609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6298922
• LogD (pH = 7.4): -0.9717971
• Log P: 2.248835
• 摩尔折射率: 109.1467 cm^3
• 极化性: 37.790936 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.58
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6