1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[(3-methylpyridin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 663308
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCc3ncccc3C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCc1ncccc1C
• InChI: InChI=1S/C17H25N3O3S/c1-13-3-2-7-18-16(13)11-19-17(21)14-4-8-20(9-5-14)15-6-10-24(22,23)12-15/h2-3,7,14-15H,4-6,8-12H2,1H3,(H,19,21)
• InChIKey: AXHBAQWTWCQRBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0622115
• LogD (pH = 7.4): -0.60215396
• Log P: -0.43820885
• 摩尔折射率: 92.6146 cm^3
• 极化性: 36.92315 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: -0.81
• LOG S: -1.08
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4