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

• ChemBase编号: 486204
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(nccc1C)CCC(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCn1nccc1C
• InChI: InChI=1S/C19H23N3O4/c1-15-7-11-20-22(15)12-8-17(23)21-13-9-19(10-14-21,18(24)25)26-16-5-3-2-4-6-16/h2-7,11H,8-10,12-14H2,1H3,(H,24,25)
• InChIKey: GIUOSQGCMSVBEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6279836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5873554
• LogD (pH = 7.4): -2.030781
• Log P: 1.1058044
• 摩尔折射率: 106.6193 cm^3
• 极化性: 36.773552 Å^3
• 极化表面积: 84.66 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: 2.1
• LOG S: -3.6
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6