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

• ChemBase编号: 860246
• 分子式: C22H26ClFN2O3
• 平均质量: 420.9048432
• 单一同位素质量: 420.1615986
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cc(F)ccc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H26ClFN2O3/c1-28-12-9-25-22(27)17-5-6-21(20(23)14-17)29-19-7-10-26(11-8-19)15-16-3-2-4-18(24)13-16/h2-6,13-14,19H,7-12,15H2,1H3,(H,25,27)
• InChIKey: OUFWGRJMVXSCEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1269478
• LogD (pH = 7.4): 2.841629
• Log P: 3.3409412
• 摩尔折射率: 112.6247 cm^3
• 极化性: 43.069023 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: 3.73
• LOG S: -5.19
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7