1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 570672
• 分子式: C17H21F4NO3
• 平均质量: 363.3471528
• 单一同位素质量: 363.14575642
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C17H21F4NO3/c18-16(19)17(20,21)11-25-10-15(24)22-5-4-13(8-22)6-12-2-1-3-14(7-12)9-23/h1-3,7,13,16,23H,4-6,8-11H2
• InChIKey: KRRFOQWDQBCUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: [3-({1-[(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9917139
• LogD (pH = 7.4): 1.9917139
• Log P: 1.9917139
• 摩尔折射率: 83.4656 cm^3
• 极化性: 31.523962 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8