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

• ChemBase编号: 356343
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(cs2)C)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C20H25N3O3S/c1-14-13-27-18(21-14)12-22(2)20(25)16-8-9-19(24)23(11-16)10-15-6-4-5-7-17(15)26-3/h4-7,13,16H,8-12H2,1-3H3
• InChIKey: LMRPPJJKIIOEKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-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): 1.2621547
• LogD (pH = 7.4): 1.2622994
• Log P: 1.2623013
• 摩尔折射率: 104.2724 cm^3
• 极化性: 40.26124 Å^3
• 极化表面积: 62.74 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: 1.38
• LOG S: -2.64
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5