N-cyclohexyl-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 355876
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc(c2c(n1)ccc(c2)OC)C)N1CCC(NC2CCCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NC1CCCCC1
• InChI: InChI=1S/C21H30N4O/c1-15-19-14-18(26-2)8-9-20(19)24-21(22-15)25-12-10-17(11-13-25)23-16-6-4-3-5-7-16/h8-9,14,16-17,23H,3-7,10-13H2,1-2H3
• InChIKey: UAKJYPMLUTUBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-cyclohexyl-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-cyclohexyl-1-(6-methoxy-4-methyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34365854
• LogD (pH = 7.4): 0.63647646
• Log P: 3.6286201
• 摩尔折射率: 105.4004 cm^3
• 极化性: 41.816154 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.57
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3