1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 629686
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)CCC(C(=O)N)CC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C20H31N3O3S/c21-20(25)16-5-7-22(8-6-16)13-17-3-1-2-4-19(17)26-15-18(24)14-23-9-11-27-12-10-23/h1-4,16,18,24H,5-15H2,(H2,21,25)
• InChIKey: HBKCFADRIRHAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.074255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.287997
• LogD (pH = 7.4): -0.7894242
• Log P: 0.7726077
• 摩尔折射率: 110.6097 cm^3
• 极化性: 43.269897 Å^3
• 极化表面积: 79.03 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -0.77
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 8