1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 611970
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C24H28N4O4S/c1-16-21-10-9-20(33(3,30)31)13-22(21)27-24(26-16)28-11-5-7-18(15-28)23(29)25-14-17-6-4-8-19(12-17)32-2/h4,6,8-10,12-13,18H,5,7,11,14-15H2,1-3H3,(H,25,29)
• InChIKey: JXYYZPDYKMVQTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891011
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.395985
• LogD (pH = 7.4): 2.3961227
• Log P: 2.3961246
• 摩尔折射率: 127.7928 cm^3
• 极化性: 50.41518 Å^3
• 极化表面积: 101.49 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.17
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4