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

• ChemBase编号: 785087
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: N1(Cc2cc(c(cc2)OC)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C24H31FN2O2/c1-18-14-20(9-11-23(18)29-2)17-27-13-5-6-19(16-27)10-12-24(28)26-15-21-7-3-4-8-22(21)25/h3-4,7-9,11,14,19H,5-6,10,12-13,15-17H2,1-2H3,(H,26,28)
• InChIKey: WZKGMAZWVLEWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.03221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2221855
• LogD (pH = 7.4): 2.8804092
• Log P: 4.338536
• 摩尔折射率: 115.134 cm^3
• 极化性: 44.269367 Å^3
• 极化表面积: 41.57 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: 4.5
• LOG S: -4.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7