1-(5-{[(3-fluorophenyl)methyl]amino}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol

• ChemBase编号: 618667
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(nc2c(C(NCc3cc(F)ccc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NCc1cccc(c1)F)(C)C
• InChI: InChI=1S/C22H29FN4O/c1-22(2)11-19(24-13-15-4-3-5-16(23)10-15)18-14-25-21(26-20(18)12-22)27-8-6-17(28)7-9-27/h3-5,10,14,17,19,24,28H,6-9,11-13H2,1-2H3
• InChIKey: WQUIVCNKMFYZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(3-fluorophenyl)methyl]amino}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-{[(3-fluorophenyl)methyl]amino}-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl)piperidin-4-ol
• 别名: 1-{5-[(3-fluorobenzyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18446296
• LogD (pH = 7.4): 1.8376215
• Log P: 3.029924
• 摩尔折射率: 109.6799 cm^3
• 极化性: 41.62807 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.38
• LOG S: -5.12
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4