2-(4-chloro-2-methylphenoxy)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 483926
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)COc2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C20H30ClN3O2/c1-15-12-16(21)5-6-19(15)26-14-20(25)22-17-4-3-9-24(13-17)18-7-10-23(2)11-8-18/h5-6,12,17-18H,3-4,7-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: LFQDQSKPGLEHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.610832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4034448
• LogD (pH = 7.4): 0.26045603
• Log P: 2.3387725
• 摩尔折射率: 105.8521 cm^3
• 极化性: 41.373512 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -2.77
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5