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

• ChemBase编号: 486458
• 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)NCc2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H30N4O5S/c1-16-20-9-8-19(35(4,31)32)14-21(20)28-25(27-16)29-12-10-17(11-13-29)24(30)26-15-18-6-5-7-22(33-2)23(18)34-3/h5-9,14,17H,10-13,15H2,1-4H3,(H,26,30)
• InChIKey: TZZPBOVJRPBXSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.991759
• 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: 52.94315 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: -4.95
• 极化表面积: 110.72 Å^2
• 可自由旋转的化学键: 4