1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 392989
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2c(OCC=C)cccc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C(=O)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C25H28N4O2/c1-2-16-31-24-9-4-3-6-21(24)18-29-14-11-19(12-15-29)25(30)27-22-8-5-7-20(17-22)23-10-13-26-28-23/h2-10,13,17,19H,1,11-12,14-16,18H2,(H,26,28)(H,27,30)
• InChIKey: VHCHTEWSRCISIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[2-(allyloxy)benzyl]-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.93425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1304421
• LogD (pH = 7.4): 2.9010694
• Log P: 3.8670442
• 摩尔折射率: 125.5869 cm^3
• 极化性: 48.54748 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -5.09
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8