6-fluoro-2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 450413
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: C(=O)(c1c(OC2CCN(Cc3nc4c(cc(cc4)F)cc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C27H30FN3O2/c28-21-9-11-25-20(18-21)8-10-22(29-25)19-30-16-12-23(13-17-30)33-26-7-3-2-6-24(26)27(32)31-14-4-1-5-15-31/h2-3,6-11,18,23H,1,4-5,12-17,19H2
• InChIKey: XAQUQCBWHYJJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 6-fluoro-2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)quinoline
• 别名: 6-fluoro-2-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3046515
• LogD (pH = 7.4): 3.8459349
• Log P: 4.0970407
• 摩尔折射率: 127.2142 cm^3
• 极化性: 50.019894 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5