3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 451384
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2nc([nH]n2)C)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H24N4O3/c1-11-17-13(19-18-11)5-6-14(21)20-8-2-7-16(10-20,15(22)23)9-12-3-4-12/h12H,2-10H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: NZTYYPCNKBLQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9673707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28118104
• LogD (pH = 7.4): -1.9319344
• Log P: 1.0664806
• 摩尔折射率: 85.1708 cm^3
• 极化性: 32.29391 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 0.82
• LOG S: -2.24
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6