1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 377440
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1c[nH]nc1C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H31N3O3/c1-25-11-9-19(18(23)24)8-5-10-22(14-19)13-16-12-20-21-17(16)15-6-3-2-4-7-15/h12,15H,2-11,13-14H2,1H3,(H,20,21)(H,23,24)
• InChIKey: GIIQLPFHXYSHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.324118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16769785
• LogD (pH = 7.4): 0.16342112
• Log P: 0.16916898
• 摩尔折射率: 98.0916 cm^3
• 极化性: 37.801395 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -6.06
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7