1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 622191
• 分子式: C16H26N4O3S2
• 平均质量: 386.53264
• 单一同位素质量: 386.14463271
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCc3c(nns3)C(C)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H26N4O3S2/c1-11(2)15-14(24-19-18-15)9-17-16(21)12-3-6-20(7-4-12)13-5-8-25(22,23)10-13/h11-13H,3-10H2,1-2H3,(H,17,21)
• InChIKey: FRKGVKMRFAUIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.673251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2854142
• LogD (pH = 7.4): 0.11747841
• Log P: 0.28063962
• 摩尔折射率: 98.1275 cm^3
• 极化性: 38.503704 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.44
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5