1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-diazepan-6-ol

• ChemBase编号: 694189
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c1(nc2c(cn1)ccc(c2)F)N1CCC(N2CC(O)CNCC2)CC1
• Canonical SMILES: OC1CNCCN(C1)C1CCN(CC1)c1ncc2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H24FN5O/c19-14-2-1-13-10-21-18(22-17(13)9-14)23-6-3-15(4-7-23)24-8-5-20-11-16(25)12-24/h1-2,9-10,15-16,20,25H,3-8,11-12H2
• InChIKey: GRJSMUWPHKLGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-diazepan-6-ol
• 别名: 1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.524821
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3917265
• LogD (pH = 7.4): -1.1333371
• Log P: 1.2151371
• 摩尔折射率: 95.5605 cm^3
• 极化性: 37.466656 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.71
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2