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

• ChemBase编号: 854085
• 分子式: C17H27N3O2S2
• 平均质量: 369.54518
• 单一同位素质量: 369.15446912
• SMILES: n1c(csc1CSC)CNC(=O)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H27N3O2S2/c1-23-12-16-19-14(11-24-16)10-18-17(21)13-2-6-20(7-3-13)15-4-8-22-9-5-15/h11,13,15H,2-10,12H2,1H3,(H,18,21)
• InChIKey: ZTIARSACDFUFAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.051645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5812826
• LogD (pH = 7.4): -1.4423397
• Log P: 0.8425768
• 摩尔折射率: 99.7841 cm^3
• 极化性: 38.93709 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6