1-(2-methyloxolane-2-carbonyl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 348247
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(OCCC2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C1(C)CCCO1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-15-6-3-4-7-17(15)18-14-22-23-19(18)16-8-11-24(12-9-16)20(25)21(2)10-5-13-26-21/h3-4,6-7,14,16H,5,8-13H2,1-2H3,(H,22,23)
• InChIKey: UZNWHNBCSLBADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxolane-2-carbonyl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2-methyloxolane-2-carbonyl)-4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[(2-methyltetrahydrofuran-2-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.351174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.871463
• LogD (pH = 7.4): 2.8715284
• Log P: 2.8715293
• 摩尔折射率: 103.3172 cm^3
• 极化性: 40.555027 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.35
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3