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

• ChemBase编号: 603529
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: n1c(scc1C)CCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCc1scc(n1)C
• InChI: InChI=1S/C17H27N3O2S/c1-13-12-23-16(19-13)4-7-18-17(21)14-3-2-8-20(11-14)15-5-9-22-10-6-15/h12,14-15H,2-11H2,1H3,(H,18,21)
• InChIKey: SQBJNDMHJHWUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.518031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8365846
• LogD (pH = 7.4): -1.9118534
• Log P: 0.6219224
• 摩尔折射率: 91.8493 cm^3
• 极化性: 35.79017 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5