4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}piperidine-4-carboxylic acid

• ChemBase编号: 413707
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2(C(=O)O)CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nc(cc1C)C)NC1(CCNCC1)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-13-11-14(2)23(22-13)12-15-3-5-16(6-4-15)17(24)21-19(18(25)26)7-9-20-10-8-19/h3-6,11,20H,7-10,12H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: OUTZNIXAGSBAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamido}piperidine-4-carboxylic acid
• IUPAC传统名: 4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamido}piperidine-4-carboxylic acid
• 别名: 4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9760616
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5955518
• LogD (pH = 7.4): -1.5916352
• Log P: -1.5912312
• 摩尔折射率: 109.5711 cm^3
• 极化性: 37.228058 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5