N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase编号: 409282
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2ccc(OC3CCN(CC3)C)cc2)CC1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H25N3O4S/c1-19-8-6-16(7-9-19)24-15-4-2-14(3-5-15)18-17(21)20-10-12-25(22,23)13-11-20/h2-5,16H,6-13H2,1H3,(H,18,21)
• InChIKey: RTIBGRIDVAGOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0843036
• LogD (pH = 7.4): -1.3485714
• Log P: -0.14574555
• 摩尔折射率: 96.9072 cm^3
• 极化性: 37.87725 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3