2-(3-fluorophenoxy)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 616513
• 分子式: C17H24FNO4
• 平均质量: 325.3751632
• 单一同位素质量: 325.16893647
• SMILES: N1(C(=O)COc2cc(F)ccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C17H24FNO4/c1-22-9-7-17(13-20)6-3-8-19(12-17)16(21)11-23-15-5-2-4-14(18)10-15/h2,4-5,10,20H,3,6-9,11-13H2,1H3
• InChIKey: VIRZQXXQYZCYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0402545
• LogD (pH = 7.4): 1.0402545
• Log P: 1.0402545
• 摩尔折射率: 84.5051 cm^3
• 极化性: 32.774925 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.44
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7