N-(4-methoxy-2-methylphenyl)-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 625372
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)CSC)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C19H28N2O3S/c1-14-11-16(24-2)7-8-17(14)20-18(22)9-6-15-5-4-10-21(12-15)19(23)13-25-3/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,20,22)
• InChIKey: YABZSOZZWVMWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(methylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.604925
• LogD (pH = 7.4): 2.604925
• Log P: 2.604925
• 摩尔折射率: 104.0022 cm^3
• 极化性: 39.610764 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5