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

• ChemBase编号: 652027
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(OCCCC2)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C1(C)CCCCO1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-16-7-3-4-8-18(16)19-15-23-24-20(19)17-9-12-25(13-10-17)21(26)22(2)11-5-6-14-27-22/h3-4,7-8,15,17H,5-6,9-14H2,1-2H3,(H,23,24)
• InChIKey: NANCIJRGJORKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxane-2-carbonyl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2-methyloxane-2-carbonyl)-4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[(2-methyltetrahydro-2H-pyran-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): 3.3160317
• LogD (pH = 7.4): 3.316097
• Log P: 3.316098
• 摩尔折射率: 107.9182 cm^3
• 极化性: 42.399445 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: 3.57
• LOG S: -4.93
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3