3-benzyl-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 636809
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2c([nH]nc2C)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1ccccc1)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N3O3/c1-15-18(16(2)23-22-15)9-10-19(25)24-12-6-11-21(14-24,20(26)27)13-17-7-4-3-5-8-17/h3-5,7-8H,6,9-14H2,1-2H3,(H,22,23)(H,26,27)
• InChIKey: RBTHZCASVCXSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-benzyl-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-benzyl-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.128894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.219617
• LogD (pH = 7.4): -0.44144088
• Log P: 2.3160121
• 摩尔折射率: 104.4357 cm^3
• 极化性: 39.66691 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.61
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6