3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 639513
• 分子式: C24H30F2N2O3
• 平均质量: 432.5034064
• 单一同位素质量: 432.22244927
• SMILES: N1(Cc2ccc(OC(F)F)cc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C24H30F2N2O3/c1-30-22-6-2-4-20(14-22)15-27-23(29)12-9-18-5-3-13-28(16-18)17-19-7-10-21(11-8-19)31-24(25)26/h2,4,6-8,10-11,14,18,24H,3,5,9,12-13,15-17H2,1H3,(H,27,29)
• InChIKey: QLLNDHAHOPYCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[4-(difluoromethoxy)benzyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.567385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4293202
• LogD (pH = 7.4): 3.1359966
• Log P: 4.4514995
• 摩尔折射率: 116.3485 cm^3
• 极化性: 44.77986 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.65
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8