1-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 434255
• 分子式: C24H32N4O4S
• 平均质量: 472.60028
• 单一同位素质量: 472.21442652
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N2CC(C(=O)CC)CCC2)CC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C24H32N4O4S/c1-4-22(29)18-6-5-11-28(15-18)23(30)17-9-12-27(13-10-17)24-25-16(2)20-8-7-19(33(3,31)32)14-21(20)26-24/h7-8,14,17-18H,4-6,9-13,15H2,1-3H3
• InChIKey: ACPOLHXWVUCNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-{1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-3-yl}propan-1-one
• 别名: 1-[1-({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinyl}carbonyl)-3-piperidinyl]-1-propanone

理论计算性质

JChem

• Acid pKa: 19.346502
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1561282
• LogD (pH = 7.4): 2.156269
• Log P: 2.1562707
• 摩尔折射率: 128.1736 cm^3
• 极化性: 50.549477 Å^3
• 极化表面积: 100.54 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -4.04
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 3