3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 397582
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(c2nccnc2)CC(NC(=O)Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C18H21N5O3/c24-18(21-13-3-4-15-16(10-13)26-9-8-25-15)22-14-2-1-7-23(12-14)17-11-19-5-6-20-17/h3-6,10-11,14H,1-2,7-9,12H2,(H2,21,22,24)
• InChIKey: FSFRAQRJANOPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6981945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1485512
• LogD (pH = 7.4): 1.1486596
• Log P: 1.1486611
• 摩尔折射率: 97.1803 cm^3
• 极化性: 36.272038 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.96
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 3