N-(adamantan-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 407410
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NC2C3CC4CC2CC(C3)C4)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H34N4O3S/c1-15-22-6-5-21(34(2,32)33)13-23(22)28-26(27-15)30-7-3-4-18(14-30)25(31)29-24-19-9-16-8-17(11-19)12-20(24)10-16/h5-6,13,16-20,24H,3-4,7-12,14H2,1-2H3,(H,29,31)
• InChIKey: SWBYTNSLXISOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-2-adamantyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.141441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0049846
• LogD (pH = 7.4): 3.0051234
• Log P: 3.0051253
• 摩尔折射率: 132.1672 cm^3
• 极化性: 52.693092 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.14
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3