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

• ChemBase编号: 677423
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(c(sc1CC)CNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C16H27N3OS/c1-5-15-18-12(4)14(21-15)10-17-16(20)13-6-8-19(9-7-13)11(2)3/h11,13H,5-10H2,1-4H3,(H,17,20)
• InChIKey: UBIYPABVWCWOPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.451546
• LogD (pH = 7.4): -0.13385451
• Log P: 1.9240726
• 摩尔折射率: 87.5205 cm^3
• 极化性: 33.884766 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.24
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5