N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 560016
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(sc2)C)C)C1)CCc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)C
• InChI: InChI=1S/C19H24N4O2S/c1-14-21-17(13-26-14)12-22(2)19(25)15-6-7-18(24)23(11-15)10-8-16-5-3-4-9-20-16/h3-5,9,13,15H,6-8,10-12H2,1-2H3
• InChIKey: LXIDTALTRKJIOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47582924
• LogD (pH = 7.4): 0.5201879
• Log P: 0.52078474
• 摩尔折射率: 99.8295 cm^3
• 极化性: 38.68734 Å^3
• 极化表面积: 66.4 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: 0.34
• LOG S: -2.2
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6