1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 506308
• 分子式: C16H22FNO
• 平均质量: 263.3503832
• 单一同位素质量: 263.16854255
• SMILES: N1(C(=O)CC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C16H22FNO/c1-2-16(19)18-10-4-6-14(12-18)9-8-13-5-3-7-15(17)11-13/h3,5,7,11,14H,2,4,6,8-10,12H2,1H3
• InChIKey: FYBDHMVRLUXAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4985816
• LogD (pH = 7.4): 3.498582
• Log P: 3.498582
• 摩尔折射率: 75.0132 cm^3
• 极化性: 28.796787 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.85
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3