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

• ChemBase编号: 596754
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCCC1)C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H27FN2O2/c1-14(21-8-2-3-9-21)16-6-10-22(11-7-16)19(24)13-15-4-5-18(23)17(20)12-15/h4-5,12,14,16,23H,2-3,6-11,13H2,1H3
• InChIKey: ZIHVUZKOFVCQNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.40338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0161738
• LogD (pH = 7.4): 0.11960691
• Log P: 1.0332752
• 摩尔折射率: 93.4074 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4