6-chloro-4-(4-methoxypiperidin-1-yl)-2-[(2-methyl-4-phenylpiperazin-1-yl)methyl]quinazoline

• ChemBase编号: 439973
• 分子式: C26H32ClN5O
• 平均质量: 466.01818
• 单一同位素质量: 465.22953835
• SMILES: c1(c2c(nc(n1)CN1C(CN(CC1)c1ccccc1)C)ccc(c2)Cl)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1nc(CN2CCN(CC2C)c2ccccc2)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C26H32ClN5O/c1-19-17-32(21-6-4-3-5-7-21)15-14-31(19)18-25-28-24-9-8-20(27)16-23(24)26(29-25)30-12-10-22(33-2)11-13-30/h3-9,16,19,22H,10-15,17-18H2,1-2H3
• InChIKey: ZNGOOMYKYRWQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-(4-methoxypiperidin-1-yl)-2-[(2-methyl-4-phenylpiperazin-1-yl)methyl]quinazoline
• IUPAC传统名: 6-chloro-4-(4-methoxypiperidin-1-yl)-2-[(2-methyl-4-phenylpiperazin-1-yl)methyl]quinazoline
• 别名: 6-chloro-4-(4-methoxy-1-piperidinyl)-2-[(2-methyl-4-phenyl-1-piperazinyl)methyl]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8087287
• LogD (pH = 7.4): 5.359957
• Log P: 5.374367
• 摩尔折射率: 135.8437 cm^3
• 极化性: 52.64884 Å^3
• 极化表面积: 44.73 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: 4.09
• LOG S: -5.55
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4