[3-({1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 700093
• 分子式: C19H20F3NO
• 平均质量: 335.3634096
• 单一同位素质量: 335.14969893
• SMILES: c1(c(c(cc(c1)F)F)F)CN1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1cc(F)cc(c1F)F
• InChI: InChI=1S/C19H20F3NO/c20-17-8-16(19(22)18(21)9-17)11-23-5-4-14(10-23)6-13-2-1-3-15(7-13)12-24/h1-3,7-9,14,24H,4-6,10-12H2
• InChIKey: BDGATNSYLQUAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (3-{[1-(2,3,5-trifluorobenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.04349
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8087862
• LogD (pH = 7.4): 3.4932747
• Log P: 3.9245415
• 摩尔折射率: 88.7744 cm^3
• 极化性: 33.161697 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.38
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5