N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 316902
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NCCC2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H30N4O3/c1-17-7-8-22-21(15-17)18(2)28-26(29-22)30-13-10-19(11-14-30)25(31)27-12-9-20-16-32-23-5-3-4-6-24(23)33-20/h3-8,15,19-20H,9-14,16H2,1-2H3,(H,27,31)
• InChIKey: NSWZIDNODQTDNK-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-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.298791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.727316
• LogD (pH = 7.4): 3.780387
• Log P: 3.7811084
• 摩尔折射率: 127.4906 cm^3
• 极化性: 49.826855 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: 4.16
• LOG S: -7.12
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5