3-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 537323
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: c1(c(c(OCC)ccc1)O)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H31FN2O3/c1-2-30-22-11-5-9-20(24(22)29)17-27-14-6-7-18(16-27)12-13-23(28)26-15-19-8-3-4-10-21(19)25/h3-5,8-11,18,29H,2,6-7,12-17H2,1H3,(H,26,28)
• InChIKey: WKVJYMQPCQUPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl]-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.386419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62765837
• LogD (pH = 7.4): 2.1351829
• Log P: 3.030315
• 摩尔折射率: 116.8223 cm^3
• 极化性: 44.95593 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.38
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7