2-{2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 823528
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N4O4/c20-17(24)12-22-7-5-21-18(22)14-2-1-6-23(11-14)19(25)13-3-4-15-16(10-13)27-9-8-26-15/h3-5,7,10,14H,1-2,6,8-9,11-12H2,(H2,20,24)
• InChIKey: YCFZRELCGJAEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.430664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52018887
• LogD (pH = 7.4): 0.08466545
• Log P: 0.109291874
• 摩尔折射率: 97.7284 cm^3
• 极化性: 37.30803 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.42
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4