4-methoxy-N-(2-methoxyethyl)-2-({1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 833163
• 分子式: C21H34N2O4S
• 平均质量: 410.57066
• 单一同位素质量: 410.22392858
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)C(CCSC)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)C(CCSC)C)OC
• InChI: InChI=1S/C21H34N2O4S/c1-16(9-14-28-4)23-11-7-17(8-12-23)27-20-15-18(26-3)5-6-19(20)21(24)22-10-13-25-2/h5-6,15-17H,7-14H2,1-4H3,(H,22,24)
• InChIKey: DHAJBVZBDUQFTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1367223
• LogD (pH = 7.4): 0.37477133
• Log P: 2.1368616
• 摩尔折射率: 115.7102 cm^3
• 极化性: 44.85045 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.83
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8