1-(6-fluoro-4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-amine

• ChemBase编号: 411836
• 分子式: C24H27FN4
• 平均质量: 390.4963832
• 单一同位素质量: 390.2219751
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NC2c3c(CCC2)cccc3)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C24H27FN4/c1-16-21-15-18(25)9-10-23(21)28-24(26-16)29-13-11-19(12-14-29)27-22-8-4-6-17-5-2-3-7-20(17)22/h2-3,5,7,9-10,15,19,22,27H,4,6,8,11-14H2,1H3
• InChIKey: FKBOBWNHVKBYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-amine
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-amine
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6194421
• LogD (pH = 7.4): 2.3438153
• Log P: 4.842989
• 摩尔折射率: 114.9338 cm^3
• 极化性: 44.770317 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 5.0
• LOG S: -6.19
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3