3-chloro-N-(2-methoxyethyl)-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 528012
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C
• InChI: InChI=1S/C16H23ClN2O3/c1-19-8-5-13(6-9-19)22-15-4-3-12(11-14(15)17)16(20)18-7-10-21-2/h3-4,11,13H,5-10H2,1-2H3,(H,18,20)
• InChIKey: RTATZCKLHHLOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-[(1-methyl-4-piperidinyl)oxy]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): -1.3605149
• LogD (pH = 7.4): 0.398366
• Log P: 1.4737662
• 摩尔折射率: 87.7957 cm^3
• 极化性: 33.81596 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.26
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5