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

• ChemBase编号: 409809
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S1(=O)(=O)CC(CNC(=O)CN2CCC(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H26N2O3S/c21-18(19-12-15-8-11-24(22,23)14-15)13-20-9-6-17(7-10-20)16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,19,21)
• InChIKey: BKAHNSBQSLYULZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5356472
• LogD (pH = 7.4): 0.22634792
• Log P: 0.2537076
• 摩尔折射率: 95.5254 cm^3
• 极化性: 37.80625 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.46
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5