1-(2-methoxyacetyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 708869
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1(C(=O)COC)CCC(C(=O)N(CCc2c(ncs2)C)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H25N3O3S/c1-12-14(23-11-17-12)6-7-18(2)16(21)13-4-8-19(9-5-13)15(20)10-22-3/h11,13H,4-10H2,1-3H3
• InChIKey: IAWGFOXRGDBQAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.108128965
• LogD (pH = 7.4): -0.10780502
• Log P: -0.107800886
• 摩尔折射率: 89.7722 cm^3
• 极化性: 34.40737 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: -0.03
• LOG S: -2.96
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6