N-[(1-benzylpiperidin-4-yl)methyl]-2-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methylacetamide

• ChemBase编号: 731063
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S1(=O)(=O)CC(CC(=O)N(CC2CCN(Cc3ccccc3)CC2)C)CC1
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C20H30N2O3S/c1-21(20(23)13-19-9-12-26(24,25)16-19)14-18-7-10-22(11-8-18)15-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3
• InChIKey: GUGFAEMFIAKMSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4439962
• LogD (pH = 7.4): -0.8449718
• Log P: 0.7507934
• 摩尔折射率: 105.1433 cm^3
• 极化性: 41.559296 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6