N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 419835
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2ccc(C(=O)N3CC(CCC3)C)cc2)CC1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H25N3O4S/c1-14-3-2-8-21(13-14)17(22)15-4-6-16(7-5-15)19-18(23)20-9-11-26(24,25)12-10-20/h4-7,14H,2-3,8-13H2,1H3,(H,19,23)
• InChIKey: KEFQVYUEPNVIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• 别名: N-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}thiomorpholine-4-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 12.817623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49845076
• LogD (pH = 7.4): 0.4984494
• Log P: 0.49845096
• 摩尔折射率: 100.4783 cm^3
• 极化性: 38.526325 Å^3
• 极化表面积: 86.79 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: -0.33
• LOG S: -3.0
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2