1-(oxan-4-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 398029
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(c(snn1)CNC(=O)C1CCN(CC1)C1CCOCC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-12(2)16-15(24-20-19-16)11-18-17(22)13-3-7-21(8-4-13)14-5-9-23-10-6-14/h12-14H,3-11H2,1-2H3,(H,18,22)
• InChIKey: ZTABXOGZVPJJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.010772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9620684
• LogD (pH = 7.4): -0.8231749
• Log P: 1.4617422
• 摩尔折射率: 96.052 cm^3
• 极化性: 36.801994 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.42
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5