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

• ChemBase编号: 361309
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)C(Cn1ncnc1)C
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-14(11-22-13-19-12-20-22)16(23)21-9-7-18(8-10-21,17(24)25)26-15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3,(H,24,25)
• InChIKey: MPOZKTWWSKLKHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6211536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9306936
• LogD (pH = 7.4): -2.3740005
• Log P: 0.7985185
• 摩尔折射率: 105.2182 cm^3
• 极化性: 36.000362 Å^3
• 极化表面积: 97.55 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: 1
• Log P: 0.96
• LOG S: -2.63
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6