2-(3-fluorophenoxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 702521
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)COc2cc(F)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H21FN2O3/c20-16-5-1-6-17(10-16)25-14-19(23)22-9-3-7-18(12-22)24-13-15-4-2-8-21-11-15/h1-2,4-6,8,10-11,18H,3,7,9,12-14H2
• InChIKey: TVTPPTRTDCHTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenoxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(3-fluorophenoxy)acetyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 16.562695
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9419107
• LogD (pH = 7.4): 2.0012336
• Log P: 2.002059
• 摩尔折射率: 91.1482 cm^3
• 极化性: 35.285007 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.99
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6