2-{4-[4-(2-fluorophenoxy)piperidine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline

• ChemBase编号: 437322
• 分子式: C29H35FN4O2
• 平均质量: 490.6122032
• 单一同位素质量: 490.2744046
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)N2CCC(Oc3c(F)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1F)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C
• InChI: InChI=1S/C29H35FN4O2/c1-19(2)22-8-9-26-24(18-22)20(3)31-29(32-26)34-14-10-21(11-15-34)28(35)33-16-12-23(13-17-33)36-27-7-5-4-6-25(27)30/h4-9,18-19,21,23H,10-17H2,1-3H3
• InChIKey: GSBBHMPEDLVZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2-fluorophenoxy)piperidine-1-carbonyl]piperidin-1-yl}-4-methyl-6-(propan-2-yl)quinazoline
• IUPAC传统名: 2-{4-[4-(2-fluorophenoxy)piperidine-1-carbonyl]piperidin-1-yl}-6-isopropyl-4-methylquinazoline
• 别名: 2-(4-{[4-(2-fluorophenoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)-6-isopropyl-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0456886
• LogD (pH = 7.4): 5.096023
• Log P: 5.096705
• 摩尔折射率: 140.1555 cm^3
• 极化性: 54.321136 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -7.91
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4