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

• ChemBase编号: 356888
• 分子式: C18H25ClN2O4S
• 平均质量: 400.9201
• 单一同位素质量: 400.12235597
• SMILES: N1(C(=O)CSC)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)CSC
• InChI: InChI=1S/C18H25ClN2O4S/c1-24-10-7-20-18(23)13-3-4-16(15(19)11-13)25-14-5-8-21(9-6-14)17(22)12-26-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,20,23)
• InChIKey: QRIUIVXGBXLBNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.314235
• LogD (pH = 7.4): 1.3142351
• Log P: 1.3142352
• 摩尔折射率: 104.5471 cm^3
• 极化性: 40.285866 Å^3
• 极化表面积: 67.87 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: 1.43
• LOG S: -4.56
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6