N-(cyclohexylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 363294
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCC2CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCC1CCCCC1
• InChI: InChI=1S/C23H32N4O3S/c1-16-20-11-10-19(31(2,29)30)13-21(20)26-23(25-16)27-12-6-9-18(15-27)22(28)24-14-17-7-4-3-5-8-17/h10-11,13,17-18H,3-9,12,14-15H2,1-2H3,(H,24,28)
• InChIKey: VZQMFOJCMAALNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.279293
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9434662
• LogD (pH = 7.4): 2.9436042
• Log P: 2.943606
• 摩尔折射率: 122.462 cm^3
• 极化性: 48.62509 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.39
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4