1-(4-methylquinazolin-2-yl)-N-[(1-phenylcyclopentyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 639115
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCC2(c3ccccc3)CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H32N4O/c1-20-23-11-5-6-12-24(23)30-26(29-20)31-17-13-21(14-18-31)25(32)28-19-27(15-7-8-16-27)22-9-3-2-4-10-22/h2-6,9-12,21H,7-8,13-19H2,1H3,(H,28,32)
• InChIKey: BEMHTNNMJGPVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-[(1-phenylcyclopentyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-[(1-phenylcyclopentyl)methyl]piperidine-4-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-[(1-phenylcyclopentyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.663133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.972661
• LogD (pH = 7.4): 5.014071
• Log P: 5.014626
• 摩尔折射率: 128.5045 cm^3
• 极化性: 50.432198 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5