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

• ChemBase编号: 428288
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(C1CN(Cc2c(OCC=C)cccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C25H28N4O2/c1-2-16-31-24-8-4-3-6-20(24)17-29-15-5-7-21(18-29)25(30)27-22-11-9-19(10-12-22)23-13-14-26-28-23/h2-4,6,8-14,21H,1,5,7,15-18H2,(H,26,28)(H,27,30)
• InChIKey: HFVFBGUTKJXECC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.103165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1308802
• LogD (pH = 7.4): 2.8786857
• Log P: 4.0229516
• 摩尔折射率: 125.4329 cm^3
• 极化性: 48.546112 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: 4.86
• LOG S: -5.03
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8