2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-6-ethoxy-4-methylquinazoline

• ChemBase编号: 428440
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N2CCN(CC2)C2CCCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C27H39N5O2/c1-3-34-23-9-10-25-24(19-23)20(2)28-27(29-25)32-13-11-21(12-14-32)26(33)31-17-15-30(16-18-31)22-7-5-4-6-8-22/h9-10,19,21-22H,3-8,11-18H2,1-2H3
• InChIKey: GTYWEGRBMBBHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-6-ethoxy-4-methylquinazoline
• IUPAC传统名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-6-ethoxy-4-methylquinazoline
• 别名: 2-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1-piperidinyl}-6-ethoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.273681
• LogD (pH = 7.4): 3.0930612
• Log P: 3.9023097
• 摩尔折射率: 136.0402 cm^3
• 极化性: 53.32585 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 4.84
• LOG S: -5.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3