1-(4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide

• ChemBase编号: 554695
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NC2c3c(CCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C25H28N4O/c1-17-20-9-4-5-11-22(20)28-25(26-17)29-15-13-19(14-16-29)24(30)27-23-12-6-8-18-7-2-3-10-21(18)23/h2-5,7,9-11,19,23H,6,8,12-16H2,1H3,(H,27,30)
• InChIKey: FMQKLKJDCWPIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• 别名: 1-(4-methyl-2-quinazolinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.340512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.504408
• LogD (pH = 7.4): 4.545818
• Log P: 4.546373
• 摩尔折射率: 119.6618 cm^3
• 极化性: 46.658764 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3