2-(3-fluoro-4-hydroxyphenyl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 721592
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)Cc1cc(c(cc1)O)F
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H27FN2O2/c20-17-13-15(6-7-18(17)23)14-19(24)22-11-2-1-5-16(22)8-12-21-9-3-4-10-21/h6-7,13,16,23H,1-5,8-12,14H2
• InChIKey: MEFNNYKHQSKJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-fluoro-4-(2-oxo-2-{2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 8.365204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8178269
• LogD (pH = 7.4): 0.61272615
• Log P: 1.4207531
• 摩尔折射率: 93.4162 cm^3
• 极化性: 35.80911 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5