1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 866322
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)CCc2ccncc2)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H21FN2O2/c20-16-2-1-3-18(14-16)24-17-8-12-22(13-9-17)19(23)5-4-15-6-10-21-11-7-15/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13H2
• InChIKey: OEIIOVAOWJATRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 4-{3-[4-(3-fluorophenoxy)-1-piperidinyl]-3-oxopropyl}pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1566472
• LogD (pH = 7.4): 2.271472
• Log P: 2.273213
• 摩尔折射率: 89.6259 cm^3
• 极化性: 34.572784 Å^3
• 极化表面积: 42.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.64
• 极化表面积: 42.43 Å^2