3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 474739
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1c(CN2CCCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O3S/c21-17(18-15-8-11-24(22,23)13-15)19-16-7-3-2-6-14(16)12-20-9-4-1-5-10-20/h2-3,6-8,11,15H,1,4-5,9-10,12-13H2,(H2,18,19,21)
• InChIKey: RQJUKZYJVVORFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.055185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5134397
• LogD (pH = 7.4): 0.8455799
• Log P: 0.989098
• 摩尔折射率: 95.6402 cm^3
• 极化性: 36.92782 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.48
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4