1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 705320
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O4/c1-13-15(12-20-10-8-18(25,9-11-20)17(23)24)16(22)21(19(13)2)14-6-4-3-5-7-14/h3-7,25H,8-12H2,1-2H3,(H,23,24)
• InChIKey: JHHFNHCGCLUMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1099167
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6645217
• LogD (pH = 7.4): -2.689829
• Log P: -2.6642888
• 摩尔折射率: 94.1241 cm^3
• 极化性: 35.747784 Å^3
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.46
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 4