N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 666443
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCCC2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C25H28N4O3/c1-17-20-6-2-3-7-21(20)28-25(27-17)29-14-11-18(12-15-29)24(30)26-13-10-19-16-31-22-8-4-5-9-23(22)32-19/h2-9,18-19H,10-16H2,1H3,(H,26,30)
• InChIKey: UWKFJNFHGFXQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.287787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.225722
• LogD (pH = 7.4): 3.2671318
• Log P: 3.2676868
• 摩尔折射率: 122.4494 cm^3
• 极化性: 48.063282 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.55
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5