4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidine-4-carboxylic acid

• ChemBase编号: 314834
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC1)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)CCC1=C(C)CCCC1(C)C)C(=O)O
• InChI: InChI=1S/C21H33N3O2/c1-16-14-22-24(15-16)21(19(25)26)9-12-23(13-10-21)11-7-18-17(2)6-5-8-20(18,3)4/h14-15H,5-13H2,1-4H3,(H,25,26)
• InChIKey: MBJFPRZJSWKVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2136688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82050675
• LogD (pH = 7.4): 0.8216959
• Log P: 0.822064
• 摩尔折射率: 116.1568 cm^3
• 极化性: 40.542812 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 5.48
• LOG S: -8.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5