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

• ChemBase编号: 397266
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N[C@@H](c2cc(OC)ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C25H30N4O4S/c1-16(19-6-5-7-20(14-19)33-3)26-24(30)18-10-12-29(13-11-18)25-27-17(2)22-9-8-21(34(4,31)32)15-23(22)28-25/h5-9,14-16,18H,10-13H2,1-4H3,(H,26,30)/t16-/m1/s1
• InChIKey: OBHPGJOUVCOZRI-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.050709
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.65665
• LogD (pH = 7.4): 2.6567903
• Log P: 2.6567922
• 摩尔折射率: 132.3656 cm^3
• 极化性: 52.254993 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: 2.35
• LOG S: -5.75
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4