N-[(3,4-difluorophenyl)methyl]-3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 536186
• 分子式: C24H30F2N2O3
• 平均质量: 432.5034064
• 单一同位素质量: 432.22244927
• SMILES: N1(Cc2ccc(cc2)OCCO)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H30F2N2O3/c25-22-9-5-20(14-23(22)26)15-27-24(30)10-6-18-2-1-11-28(16-18)17-19-3-7-21(8-4-19)31-13-12-29/h3-5,7-9,14,18,29H,1-2,6,10-13,15-17H2,(H,27,30)
• InChIKey: WQKKDYMORHSYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-(3,4-difluorobenzyl)-3-{1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.9167184
• Log P: 3.2777143
• 摩尔折射率: 116.6015 cm^3
• 极化性: 44.656624 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.24866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22407359

Provided by Chembridge

• Log P: 3.21
• LOG S: -4.47
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 2