N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 562033
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C26H30N4O2/c1-17-7-10-23-22(15-17)18(2)28-26(29-23)30-13-11-20(12-14-30)25(31)27-16-21-9-8-19-5-3-4-6-24(19)32-21/h3-7,10,15,20-21H,8-9,11-14,16H2,1-2H3,(H,27,31)/t21-/m1/s1
• InChIKey: UTPYRJXSCAWJKQ-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-(4,6-dimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1-(4,6-dimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.381918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4810095
• LogD (pH = 7.4): 4.5340805
• Log P: 4.534802
• 摩尔折射率: 126.0416 cm^3
• 极化性: 49.08273 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -7.38
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4