N-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 785781
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)Nc1cc2c(cc1C)OCO2
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cc2OCOc2cc1C
• InChI: InChI=1S/C18H25N3O3S/c1-13-10-16-17(24-12-23-16)11-15(13)19-18(22)21-4-2-14(3-5-21)20-6-8-25-9-7-20/h10-11,14H,2-9,12H2,1H3,(H,19,22)
• InChIKey: QTRHBRCJYQNQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-methyl-2H-1,3-benzodioxol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(6-methyl-1,3-benzodioxol-5-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.633657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0867782
• LogD (pH = 7.4): 0.64963424
• Log P: 1.8493825
• 摩尔折射率: 101.0104 cm^3
• 极化性: 38.45038 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.98
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2