3-chloro-4-({1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 539730
• 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(F)cccc1F
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H25ClF2N2O3/c1-29-12-9-26-22(28)15-5-6-21(18(23)13-15)30-16-7-10-27(11-8-16)14-17-19(24)3-2-4-20(17)25/h2-6,13,16H,7-12,14H2,1H3,(H,26,28)
• InChIKey: QEQBDZPHIFXONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(2,6-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): 2.2086742
• LogD (pH = 7.4): 3.3952289
• Log P: 3.4836433
• 摩尔折射率: 112.8411 cm^3
• 极化性: 42.797253 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: -5.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7