4-methyl-2-{4-[3-(2-methylphenyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase编号: 684815
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2CC(c3c(C)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C27H32N4O/c1-19-8-3-4-10-23(19)22-9-7-15-31(18-22)26(32)21-13-16-30(17-14-21)27-28-20(2)24-11-5-6-12-25(24)29-27/h3-6,8,10-12,21-22H,7,9,13-18H2,1-2H3
• InChIKey: GGYFMYCKVQUBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{4-[3-(2-methylphenyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 4-methyl-2-{4-[3-(2-methylphenyl)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• 别名: 4-methyl-2-(4-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1-piperidinyl)quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.877382
• LogD (pH = 7.4): 4.9187922
• Log P: 4.9193473
• 摩尔折射率: 129.5139 cm^3
• 极化性: 50.353146 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -7.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3