1-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 386659
• 分子式: C25H30FN5O
• 平均质量: 435.5370032
• 单一同位素质量: 435.24343883
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)F)C)N1CCC(N2CCC(CC2)(c2ncccc2)O)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1F)N1CCC(CC1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C25H30FN5O/c1-17-15-20-18(2)28-24(29-22(20)16-21(17)26)31-11-6-19(7-12-31)30-13-8-25(32,9-14-30)23-5-3-4-10-27-23/h3-5,10,15-16,19,32H,6-9,11-14H2,1-2H3
• InChIKey: BFVBHMUPAUOIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[1-(7-fluoro-4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1'-(7-fluoro-4,6-dimethyl-2-quinazolinyl)-4-(2-pyridinyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.367434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19089656
• LogD (pH = 7.4): 1.9705437
• Log P: 3.1606715
• 摩尔折射率: 124.1729 cm^3
• 极化性: 48.155815 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.58
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3