2,2-dimethyl-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiomorpholin-3-one

• ChemBase编号: 598740
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1C(C(=O)N2CCC(c3n(ccn3)C)CC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H24N4O2S/c1-16(2)15(22)18-12(10-23-16)14(21)20-7-4-11(5-8-20)13-17-6-9-19(13)3/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,18,22)
• InChIKey: LARSBYZGKKJTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}thiomorpholin-3-one

理论计算性质

JChem

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.11415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49028784
• LogD (pH = 7.4): 0.17288929
• Log P: 0.2056042
• 摩尔折射率: 90.8181 cm^3
• 极化性: 35.058025 Å^3

Provided by Chembridge

• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.48