N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 476091
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: n1c(sc(c1C)CNC(=O)CC1CCN(CC1)C(C)C)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H31N3OS/c1-12(2)18-20-14(5)16(23-18)11-19-17(22)10-15-6-8-21(9-7-15)13(3)4/h12-13,15H,6-11H2,1-5H3,(H,19,22)
• InChIKey: GIBCRTVMHKRILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]methyl}-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.690196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68001527
• LogD (pH = 7.4): 0.7310709
• Log P: 2.6556604
• 摩尔折射率: 96.6701 cm^3
• 极化性: 37.564575 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6