[1-(5-{[(2-fluoro-4-methoxyphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 428070
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(nc2c(cn1)C(NCc1c(cc(cc1)OC)F)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1ccc(cc1F)OC
• InChI: InChI=1S/C22H29FN4O2/c1-29-17-6-5-16(19(23)11-17)12-24-20-3-2-4-21-18(20)13-25-22(26-21)27-9-7-15(14-28)8-10-27/h5-6,11,13,15,20,24,28H,2-4,7-10,12,14H2,1H3
• InChIKey: QCURENUJIKXKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(2-fluoro-4-methoxyphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[(2-fluoro-4-methoxyphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: (1-{5-[(2-fluoro-4-methoxybenzyl)amino]-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33243328
• LogD (pH = 7.4): 2.0643594
• Log P: 2.7457871
• 摩尔折射率: 111.9374 cm^3
• 极化性: 42.319405 Å^3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.44
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5