N-[(4-phenyloxan-4-yl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 333654
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC2(c3ccccc3)CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H36N4O2/c1-20-17-25-22(3)31-28(32-26(25)18-21(20)2)33-13-9-23(10-14-33)27(34)30-19-29(11-15-35-16-12-29)24-7-5-4-6-8-24/h4-8,17-18,23H,9-16,19H2,1-3H3,(H,30,34)
• InChIKey: IJERKIPWZOAKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.595305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5890093
• LogD (pH = 7.4): 4.7902417
• Log P: 4.793541
• 摩尔折射率: 140.7364 cm^3
• 极化性: 54.62804 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -7.24
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5