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

• ChemBase编号: 718810
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)CC1
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C26H30N4O3/c1-17-21-6-4-5-7-22(21)28-26(27-17)30-12-10-19(11-13-30)25(31)29(3)18(2)20-8-9-23-24(16-20)33-15-14-32-23/h4-9,16,18-19H,10-15H2,1-3H3
• InChIKey: MEQBOCSZENJSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6689985
• LogD (pH = 7.4): 3.7104084
• Log P: 3.7109635
• 摩尔折射率: 127.7529 cm^3
• 极化性: 49.900867 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 3.55
• LOG S: -5.33
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4