7-fluoro-4,6-dimethyl-2-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]piperidin-1-yl}quinazoline

• ChemBase编号: 332357
• 分子式: C29H36FN5
• 平均质量: 473.6280432
• 单一同位素质量: 473.2954744
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)F)C)N1CCC(N2CCC(N3Cc4c(CC3)cccc4)CC2)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1F)N1CCC(CC1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H36FN5/c1-20-17-26-21(2)31-29(32-28(26)18-27(20)30)34-15-10-24(11-16-34)33-13-8-25(9-14-33)35-12-7-22-5-3-4-6-23(22)19-35/h3-6,17-18,24-25H,7-16,19H2,1-2H3
• InChIKey: RAUDXQHQOHVREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4,6-dimethyl-2-{4-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]piperidin-1-yl}quinazoline
• IUPAC传统名: 2-{4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]piperidin-1-yl}-7-fluoro-4,6-dimethylquinazoline
• 别名: 4-(3,4-dihydro-2(1H)-isoquinolinyl)-1'-(7-fluoro-4,6-dimethyl-2-quinazolinyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42469764
• LogD (pH = 7.4): 2.7274966
• Log P: 4.81736
• 摩尔折射率: 141.8486 cm^3
• 极化性: 54.703873 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -6.3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3