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

• ChemBase编号: 707386
• 分子式: C23H30N4O5S
• 平均质量: 474.5731
• 单一同位素质量: 474.19369108
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N2C(C(=O)OC)CCCC2)CCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H30N4O5S/c1-15-18-10-9-17(33(3,30)31)13-19(18)25-23(24-15)26-11-6-7-16(14-26)21(28)27-12-5-4-8-20(27)22(29)32-2/h9-10,13,16,20H,4-8,11-12,14H2,1-3H3
• InChIKey: PNZYUVMYWLUSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carbonyl]piperidine-2-carboxylate
• 别名: methyl 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): 1.7390587
• LogD (pH = 7.4): 1.7391968
• Log P: 1.7391986
• 摩尔折射率: 124.3547 cm^3
• 极化性: 49.42358 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.88
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 3