ethyl 1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 407810
• 分子式: C24H32N4O5S
• 平均质量: 488.59968
• 单一同位素质量: 488.20934114
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N2C(C(=O)OCC)CCCC2)CCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C24H32N4O5S/c1-4-33-23(30)21-9-5-6-13-28(21)22(29)17-8-7-12-27(15-17)24-25-16(2)19-11-10-18(34(3,31)32)14-20(19)26-24/h10-11,14,17,21H,4-9,12-13,15H2,1-3H3
• InChIKey: STTCJAORHWJFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinyl}carbonyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.672234
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0958667
• LogD (pH = 7.4): 2.0960047
• Log P: 2.0960064
• 摩尔折射率: 129.1033 cm^3
• 极化性: 51.259636 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.53
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3