1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(2-fluorophenyl)ethan-1-one

• ChemBase编号: 823695
• 分子式: C18H24FNO2
• 平均质量: 305.3870632
• 单一同位素质量: 305.17910723
• SMILES: N1(C(=O)Cc2c(F)cccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1ccccc1F)CC1CC1
• InChI: InChI=1S/C18H24FNO2/c19-16-5-2-1-4-15(16)10-17(22)20-9-3-8-18(12-20,13-21)11-14-6-7-14/h1-2,4-5,14,21H,3,6-13H2
• InChIKey: FKOSIOWGIADYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(2-fluorophenyl)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[(2-fluorophenyl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Log P: 2.4191048
• 摩尔折射率: 83.9324 cm^3
• 极化性: 32.45813 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.069979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4191046
• LogD (pH = 7.4): 2.4191048

Provided by Chembridge

• Log P: 2.72
• LOG S: -3.75
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1