7-methanesulfonyl-4-methyl-2-[4-(3-phenylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline

• ChemBase编号: 516077
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2CC(c3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C27H32N4O3S/c1-19-24-11-10-23(35(2,33)34)17-25(24)29-27(28-19)30-15-12-21(13-16-30)26(32)31-14-6-9-22(18-31)20-7-4-3-5-8-20/h3-5,7-8,10-11,17,21-22H,6,9,12-16,18H2,1-2H3
• InChIKey: OPPIBXOIRXKIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-4-methyl-2-[4-(3-phenylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline
• IUPAC传统名: 7-methanesulfonyl-4-methyl-2-[4-(3-phenylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline
• 别名: 4-methyl-7-(methylsulfonyl)-2-{4-[(3-phenyl-1-piperidinyl)carbonyl]-1-piperidinyl}quinazoline

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2460916
• LogD (pH = 7.4): 3.2462325
• Log P: 3.2462342
• 摩尔折射率: 138.4763 cm^3
• 极化性: 54.534946 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -5.86
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3