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

• ChemBase编号: 651114
• 分子式: C25H29FN2O3
• 平均质量: 424.5077632
• 单一同位素质量: 424.21622102
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H29FN2O3/c1-2-15-31-22-10-5-9-20(16-22)25(30)28-14-6-7-19(18-28)12-13-24(29)27-17-21-8-3-4-11-23(21)26/h2-5,8-11,16,19H,1,6-7,12-15,17-18H2,(H,27,29)
• InChIKey: DMSXTXUQBNIMKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.710238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9129596
• LogD (pH = 7.4): 3.9129598
• Log P: 3.9129598
• 摩尔折射率: 119.5846 cm^3
• 极化性: 45.421215 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9