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

• ChemBase编号: 318729
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)NCC2(c3ccccc3)CCOCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H34N4O2/c1-20-8-9-24-21(2)30-27(31-25(24)18-20)32-14-10-22(11-15-32)26(33)29-19-28(12-16-34-17-13-28)23-6-4-3-5-7-23/h3-9,18,22H,10-17,19H2,1-2H3,(H,29,33)
• InChIKey: LRHQIEGBHJOESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.584091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.115445
• LogD (pH = 7.4): 4.2775927
• Log P: 4.28012
• 摩尔折射率: 135.6952 cm^3
• 极化性: 52.863495 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: 3.58
• LOG S: -6.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5