N-[(4-fluorophenyl)methyl]-3-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]propanamide

• ChemBase编号: 597184
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C24H29FN2O3/c1-30-23(20-5-3-2-4-6-20)24(29)27-15-13-18(14-16-27)9-12-22(28)26-17-19-7-10-21(25)11-8-19/h2-8,10-11,18,23H,9,12-17H2,1H3,(H,26,28)
• InChIKey: IFMFUIIPZTUARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[methoxy(phenyl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.783761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.169561
• LogD (pH = 7.4): 3.169561
• Log P: 3.169561
• 摩尔折射率: 114.1765 cm^3
• 极化性: 44.052444 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7