2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(piperidine-1-carbonyl)pyridine

• ChemBase编号: 652129
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)(c1cnc(Oc2c(c(CN3CCCC3)ccc2)F)cc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccc(nc1)Oc1cccc(c1F)CN1CCCC1)N1CCCCC1
• InChI: InChI=1S/C22H26FN3O2/c23-21-18(16-25-11-4-5-12-25)7-6-8-19(21)28-20-10-9-17(15-24-20)22(27)26-13-2-1-3-14-26/h6-10,15H,1-5,11-14,16H2
• InChIKey: OMGOLCVGDJILDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(piperidine-1-carbonyl)pyridine
• 别名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-5-(piperidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2003654
• LogD (pH = 7.4): 2.9337647
• Log P: 3.4885728
• 摩尔折射率: 107.7693 cm^3
• 极化性: 40.733963 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: 2.17
• LOG S: -3.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5