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

• ChemBase编号: 467249
• 分子式: C23H32N4O4S
• 平均质量: 460.58958
• 单一同位素质量: 460.21442652
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2CCC(C(=O)OC)CC2)CCC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C23H32N4O4S/c1-16-20-7-6-19(32(3,29)30)15-21(20)25-23(24-16)27-11-4-5-18(10-14-27)26-12-8-17(9-13-26)22(28)31-2/h6-7,15,17-18H,4-5,8-14H2,1-3H3
• InChIKey: MBMYKAKMEHBYEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1666181
• LogD (pH = 7.4): 0.49362114
• Log P: 1.9467447
• 摩尔折射率: 125.0169 cm^3
• 极化性: 49.713192 Å^3
• 极化表面积: 92.7 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: 1.72
• LOG S: -4.04
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3