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

• ChemBase编号: 495203
• 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)CCCn2ncnc2)CCC1)CC1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCCn1cncn1
• InChI: InChI=1S/C16H24N4O3/c21-14(3-1-8-20-12-17-11-18-20)19-7-2-6-16(10-19,15(22)23)9-13-4-5-13/h11-13H,1-10H2,(H,22,23)
• InChIKey: HKIFDOGXJVFGFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.230167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44116533
• LogD (pH = 7.4): -2.1615536
• Log P: 0.75885594
• 摩尔折射率: 95.9674 cm^3
• 极化性: 32.37 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.09
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7