1-(1-methylcyclopropanecarbonyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 636077
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(CC2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H25N3O/c1-14-4-3-5-16(12-14)17-13-21-22-18(17)15-6-10-23(11-7-15)19(24)20(2)8-9-20/h3-5,12-13,15H,6-11H2,1-2H3,(H,21,22)
• InChIKey: HIZDTPBNRDHUIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3308744
• LogD (pH = 7.4): 3.3309407
• Log P: 3.3309417
• 摩尔折射率: 96.7644 cm^3
• 极化性: 38.039932 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.72
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3