1-cyclopropyl-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 662073
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C(=O)CC1)C1CC1)cc(s2)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C16H20N4O2S/c1-10-7-19-9-12(18-16(19)23-10)6-17-15(22)11-2-5-14(21)20(8-11)13-3-4-13/h7,9,11,13H,2-6,8H2,1H3,(H,17,22)
• InChIKey: QHWHJVSIFUNTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.11

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.943545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5980941
• LogD (pH = 7.4): 0.6210946
• Log P: 0.6213961
• 摩尔折射率: 98.3727 cm^3
• 极化性: 33.171978 Å^3
• 极化表面积: 66.71 Å^2