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

• ChemBase编号: 458223
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(c(sc1C)CNC(=O)C1CN(C(C)C)CCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C16H27N3OS/c1-5-14-15(21-12(4)18-14)9-17-16(20)13-7-6-8-19(10-13)11(2)3/h11,13H,5-10H2,1-4H3,(H,17,20)
• InChIKey: NEWBEDHQKBCSCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.542176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3381921
• LogD (pH = 7.4): -0.1672643
• Log P: 2.0799801
• 摩尔折射率: 87.3665 cm^3
• 极化性: 33.884594 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: 2.14
• LOG S: -3.29
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5