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

• ChemBase编号: 630830
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: n1c(c(sc1CCC)CNC(=O)C1CN(C(=O)COC)CCC1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1CCCN(C1)C(=O)COC)C
• InChI: InChI=1S/C17H27N3O3S/c1-4-6-15-19-12(2)14(24-15)9-18-17(22)13-7-5-8-20(10-13)16(21)11-23-3/h13H,4-11H2,1-3H3,(H,18,22)
• InChIKey: GCKYIPSCLPDZHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.292164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80274105
• LogD (pH = 7.4): 0.8039234
• Log P: 0.80393857
• 摩尔折射率: 93.5247 cm^3
• 极化性: 36.159782 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7