N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 773354
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C30H38N4O2/c1-22-25-11-7-8-12-26(25)33-28(32-22)34-18-13-23(14-19-34)27(35)31-17-15-30(24-9-5-4-6-10-24)16-20-36-29(2,3)21-30/h4-12,23H,13-21H2,1-3H3,(H,31,35)
• InChIKey: ZBTROWAAPQMTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-1-(4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.71698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7105465
• LogD (pH = 7.4): 4.7519565
• Log P: 4.752511
• 摩尔折射率: 144.466 cm^3
• 极化性: 56.634857 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -7.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6