3-[(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 393695
• 分子式: C23H28F2N2O4
• 平均质量: 434.4762264
• 单一同位素质量: 434.20171383
• SMILES: C(=O)(c1cc(OC2CCN(Cc3ccc(OC(F)F)cc3)CC2)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C23H28F2N2O4/c1-29-14-11-26-22(28)18-3-2-4-21(15-18)30-20-9-12-27(13-10-20)16-17-5-7-19(8-6-17)31-23(24)25/h2-8,15,20,23H,9-14,16H2,1H3,(H,26,28)
• InChIKey: HARJHYFWSFGVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-[(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• 别名: 3-({1-[4-(difluoromethoxy)benzyl]-4-piperidinyl}oxy)-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8130357
• LogD (pH = 7.4): 2.58449
• Log P: 3.3632817
• 摩尔折射率: 114.0756 cm^3
• 极化性: 43.465034 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.71
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8