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

• ChemBase编号: 689376
• 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(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CC1CC1
• InChI: InChI=1S/C18H24FNO/c19-17-6-2-1-5-16(17)10-9-15-4-3-11-20(13-15)18(21)12-14-7-8-14/h1-2,5-6,14-15H,3-4,7-13H2
• InChIKey: JAZYEEBRCKTFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-(cyclopropylacetyl)-3-[2-(2-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: 31.75215 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: -4.53
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5