N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 428761
• 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(CCc2c(ncs2)C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)N(CCc1scnc1C)C
• InChI: InChI=1S/C19H24N4O2S/c1-14-17(26-13-21-14)8-10-22(2)19(25)15-6-7-18(24)23(11-15)12-16-5-3-4-9-20-16/h3-5,9,13,15H,6-8,10-12H2,1-2H3
• InChIKey: WYJPYPZLQMZDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6136919
• LogD (pH = 7.4): 0.63147455
• Log P: 0.6317062
• 摩尔折射率: 100.4526 cm^3
• 极化性: 38.68547 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: 0.29
• LOG S: -2.1
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6