3-chloro-4-({1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 793560
• 分子式: C22H25ClF2N2O3
• 平均质量: 438.8953064
• 单一同位素质量: 438.15217679
• SMILES: c1(CN2CCC(Oc3c(cc(C(=O)NCCOC)cc3)Cl)CC2)c(ccc(c1)F)F
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C22H25ClF2N2O3/c1-29-11-8-26-22(28)15-2-5-21(19(23)13-15)30-18-6-9-27(10-7-18)14-16-12-17(24)3-4-20(16)25/h2-5,12-13,18H,6-11,14H2,1H3,(H,26,28)
• InChIKey: VUACMUBZRBVABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(2,5-difluorobenzyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.6598425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0635407
• LogD (pH = 7.4): 3.362691
• Log P: 3.4836433
• 摩尔折射率: 112.8411 cm^3
• 极化性: 42.79778 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7