N-[(4-fluorophenyl)methyl]-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 517876
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: N1(Cc2c(OCC=C)cccc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN2O2/c1-2-17-30-24-6-4-3-5-22(24)19-28-15-13-20(14-16-28)9-12-25(29)27-18-21-7-10-23(26)11-8-21/h2-8,10-11,20H,1,9,12-19H2,(H,27,29)
• InChIKey: JJCWEHYITWPNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: 3-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4254823
• LogD (pH = 7.4): 3.1184666
• Log P: 4.4784102
• 摩尔折射率: 119.3325 cm^3
• 极化性: 45.947323 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.902674

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.08
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10