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

• ChemBase编号: 553497
• 分子式: C18H24FNO
• 平均质量: 289.3876632
• 单一同位素质量: 289.18419261
• SMILES: N1(C(=O)CC2CC2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CC1CC1
• InChI: InChI=1S/C18H24FNO/c19-17-5-1-3-14(11-17)8-9-16-4-2-10-20(13-16)18(21)12-15-6-7-15/h1,3,5,11,15-16H,2,4,6-10,12-13H2
• InChIKey: FWCZMWDESHOXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-(cyclopropylacetyl)-3-[2-(3-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7664433
• LogD (pH = 7.4): 3.7664437
• Log P: 3.7664437
• 摩尔折射率: 82.3606 cm^3
• 极化性: 31.750776 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.64
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5