1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methanesulfonylpiperidin-4-yl)urea

• ChemBase编号: 473454
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc3c(OCCO3)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N3O5S/c1-24(20,21)18-6-4-11(5-7-18)16-15(19)17-12-2-3-13-14(10-12)23-9-8-22-13/h2-3,10-11H,4-9H2,1H3,(H2,16,17,19)
• InChIKey: KBBSWSPGWDHGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methanesulfonylpiperidin-4-yl)urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methanesulfonylpiperidin-4-yl)urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.706469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6370415
• LogD (pH = 7.4): -0.6370417
• Log P: -0.6370415
• 摩尔折射率: 88.7751 cm^3
• 极化性: 34.561947 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.56
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 2