3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(1,1-dioxo-1λ6-thiolan-3-yl)benzamide

• ChemBase编号: 609235
• 分子式: C21H32N2O4S
• 平均质量: 408.55478
• 单一同位素质量: 408.20827851
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(OC3CCN(CC(C)(C)C)CC3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H32N2O4S/c1-21(2,3)15-23-10-7-18(8-11-23)27-19-6-4-5-16(13-19)20(24)22-17-9-12-28(25,26)14-17/h4-6,13,17-18H,7-12,14-15H2,1-3H3,(H,22,24)
• InChIKey: OUPFQWCUVABJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(1,1-dioxo-1λ^6-thiolan-3-yl)benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(1,1-dioxo-1λ^6-thiolan-3-yl)benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(1,1-dioxidotetrahydro-3-thienyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.678126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9832675
• LogD (pH = 7.4): -0.51459914
• Log P: 1.3190846
• 摩尔折射率: 110.6407 cm^3
• 极化性: 43.872913 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.61
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6