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

• ChemBase编号: 694871
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: N1(CCC(CC1)CCC(=O)NCc1ccc(F)cc1)C(COc1ccccc1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(COc1ccccc1)C
• InChI: InChI=1S/C24H31FN2O2/c1-19(18-29-23-5-3-2-4-6-23)27-15-13-20(14-16-27)9-12-24(28)26-17-21-7-10-22(25)11-8-21/h2-8,10-11,19-20H,9,12-18H2,1H3,(H,26,28)
• InChIKey: QHBTZNSJNKXWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(1-methyl-2-phenoxyethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.088516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92863643
• LogD (pH = 7.4): 2.3805444
• Log P: 4.2409835
• 摩尔折射率: 114.065 cm^3
• 极化性: 44.350594 Å^3
• 极化表面积: 41.57 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: 4.62
• LOG S: -5.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9