1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 514217
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C20H22N4O/c21-20(25)15-8-10-24(11-9-15)13-16-12-22-23-19(16)18-7-3-5-14-4-1-2-6-17(14)18/h1-7,12,15H,8-11,13H2,(H2,21,25)(H,22,23)
• InChIKey: OCTVNFFOIUVUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.390174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6941225
• LogD (pH = 7.4): 0.8986472
• Log P: 2.5075471
• 摩尔折射率: 99.7066 cm^3
• 极化性: 40.571636 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -1.76
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4