1-[2-(dimethylamino)ethyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 329449
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(sc2)C)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N(Cc1csc(n1)C)C)C
• InChI: InChI=1S/C16H26N4O2S/c1-12-17-14(11-23-12)10-19(4)16(22)13-5-6-15(21)20(9-13)8-7-18(2)3/h11,13H,5-10H2,1-4H3
• InChIKey: FDTOCDPFXIQSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1415143
• LogD (pH = 7.4): -1.3852302
• Log P: -0.28585604
• 摩尔折射率: 91.2157 cm^3
• 极化性: 35.21063 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: 0.46
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5