1-(3-methylpiperidine-3-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 473170
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(CNCCC2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(C1(C)CCCNC1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-21(10-5-11-22-15-21)20(26)25-12-8-17(9-13-25)19-18(14-23-24-19)16-6-3-2-4-7-16/h2-4,6-7,14,17,22H,5,8-13,15H2,1H3,(H,23,24)
• InChIKey: PITVZHTZNCNLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidine-3-carbonyl)-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(3-methylpiperidine-3-carbonyl)-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(3-methylpiperidin-3-yl)carbonyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.289534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9049565
• LogD (pH = 7.4): -0.009552086
• Log P: 2.2972095
• 摩尔折射率: 104.6016 cm^3
• 极化性: 41.48762 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.12
• LOG S: -4.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3