1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[3-(propan-2-yloxy)propyl]piperidine-4-carboxamide

• ChemBase编号: 347944
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCCCOC(C)C)CC1
• Canonical SMILES: CC(OCCCNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C22H32N4O4S/c1-15(2)30-13-5-10-23-21(27)17-8-11-26(12-9-17)22-24-16(3)19-7-6-18(31(4,28)29)14-20(19)25-22/h6-7,14-15,17H,5,8-13H2,1-4H3,(H,23,27)
• InChIKey: QNZNJPOTDJSEAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.489193
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4596404
• LogD (pH = 7.4): 1.4597807
• Log P: 1.4597825
• 摩尔折射率: 121.9473 cm^3
• 极化性: 48.212715 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.25
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6