1,1-dioxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1λ6-thiolane-3-carboxamide

• ChemBase编号: 712793
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S1(=O)(=O)CC(C(=O)NC2CCN(Cc3sccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H22N2O3S2/c18-15(12-5-9-22(19,20)11-12)16-13-3-6-17(7-4-13)10-14-2-1-8-21-14/h1-2,8,12-13H,3-7,9-11H2,(H,16,18)
• InChIKey: UHZSTCSVPWHXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-dioxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: 1,1-dioxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1λ^6-thiolane-3-carboxamide
• 别名: N-[1-(2-thienylmethyl)piperidin-4-yl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.155115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.732855
• LogD (pH = 7.4): -0.30631945
• Log P: -0.1312498
• 摩尔折射率: 87.6664 cm^3
• 极化性: 34.740273 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.61
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4