methyl 2-({2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorophenyl}formamido)-4-(methylsulfanyl)butanoate

• ChemBase编号: 460438
• 分子式: C20H27ClN2O5S
• 平均质量: 442.95678
• 单一同位素质量: 442.13292065
• SMILES: c1(C(=O)NC(C(=O)OC)CCSC)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27ClN2O5S/c1-13(24)23-9-6-15(7-10-23)28-18-5-4-14(21)12-16(18)19(25)22-17(8-11-29-3)20(26)27-2/h4-5,12,15,17H,6-11H2,1-3H3,(H,22,25)
• InChIKey: VLVBTFIKDSBDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorophenyl}formamido)-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-({2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorophenyl}formamido)-4-(methylsulfanyl)butanoate
• 别名: methyl N-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}methioninate

理论计算性质

JChem

• Log P: 1.591706
• 摩尔折射率: 113.4597 cm^3
• 极化性: 44.041687 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.732998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5917059
• LogD (pH = 7.4): 1.5917058

Provided by Chembridge

• Log P: 1.18
• LOG S: -5.27
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1