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

• ChemBase编号: 475226
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O4/c1-13-19-15(21-20-13)7-8-16(23)22-11-9-18(10-12-22,17(24)25)26-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: GQSJYJFZZLETAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5511425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0164605
• LogD (pH = 7.4): -2.4165912
• Log P: 0.7002461
• 摩尔折射率: 94.6021 cm^3
• 极化性: 35.92404 Å^3
• 极化表面积: 108.41 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: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.67
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 6