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

• ChemBase编号: 741656
• 分子式: C19H28ClN3O4
• 平均质量: 397.89632
• 单一同位素质量: 397.17683407
• SMILES: N1(C(=O)CN(C)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)CN(C)C
• InChI: InChI=1S/C19H28ClN3O4/c1-22(2)13-18(24)23-9-6-15(7-10-23)27-17-5-4-14(12-16(17)20)19(25)21-8-11-26-3/h4-5,12,15H,6-11,13H2,1-3H3,(H,21,25)
• InChIKey: TYHGBMXOKPNRED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[2-(dimethylamino)acetyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[2-(dimethylamino)acetyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(N,N-dimethylglycyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3982245
• LogD (pH = 7.4): 0.23869623
• Log P: 0.59215903
• 摩尔折射率: 105.4959 cm^3
• 极化性: 40.579075 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.47
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8