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

• ChemBase编号: 694120
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S1(=O)(=O)CC(C(=O)NC2CCN(Cc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C16H23N3O3S/c20-16(13-6-10-23(21,22)12-13)18-14-4-8-19(9-5-14)11-15-3-1-2-7-17-15/h1-3,7,13-14H,4-6,8-12H2,(H,18,20)
• InChIKey: HGGGGFUOBPMFIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6569602
• LogD (pH = 7.4): -1.1911335
• Log P: -1.1803317
• 摩尔折射率: 88.0974 cm^3
• 极化性: 35.162167 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: -1.63
• LOG S: -0.28
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4