4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)piperidine-1-carboxamide

• ChemBase编号: 424554
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S1(=O)(=O)CC(NC(=O)N2CCC(n3nnc(c3)C3CC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CC1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H23N5O3S/c21-15(16-12-5-8-24(22,23)10-12)19-6-3-13(4-7-19)20-9-14(17-18-20)11-1-2-11/h9,11-13H,1-8,10H2,(H,16,21)
• InChIKey: NDOFZJNFORFPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-1-carboxamide
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.337624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1446931
• LogD (pH = 7.4): -1.1446891
• Log P: -1.144689
• 摩尔折射率: 99.1558 cm^3
• 极化性: 34.57651 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.98
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3