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

• ChemBase编号: 442904
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)NCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CNC(=O)C2CCN(CC2)c2nc(C)c3c(n2)cc(cc3)S(=O)(=O)C)ccc1OC
• InChI: InChI=1S/C25H30N4O5S/c1-16-20-7-6-19(35(4,31)32)14-21(20)28-25(27-16)29-11-9-18(10-12-29)24(30)26-15-17-5-8-22(33-2)23(13-17)34-3/h5-8,13-14,18H,9-12,15H2,1-4H3,(H,26,30)
• InChIKey: JGRWEQLNQVTEOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.994101
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.082404
• LogD (pH = 7.4): 2.082544
• Log P: 2.0825458
• 摩尔折射率: 134.41 cm^3
• 极化性: 52.942913 Å^3
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.26
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 4