N-[2-(2-methoxyphenyl)ethyl]-2-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}acetamide

• ChemBase编号: 387533
• 分子式: C26H35N3O2S
• 平均质量: 453.64
• 单一同位素质量: 453.24499838
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(N2CCSCC2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C26H35N3O2S/c1-31-25-5-3-2-4-22(25)10-13-27-26(30)20-21-6-8-23(9-7-21)28-14-11-24(12-15-28)29-16-18-32-19-17-29/h2-9,24H,10-20H2,1H3,(H,27,30)
• InChIKey: HOHJMWPAKYTDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-{4-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-{4-[4-(4-thiomorpholinyl)-1-piperidinyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22540736
• LogD (pH = 7.4): 1.8665543
• Log P: 3.3791993
• 摩尔折射率: 135.1551 cm^3
• 极化性: 51.865997 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.95
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7