[4-({1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 390924
• 分子式: C19H22FNO
• 平均质量: 299.3824832
• 单一同位素质量: 299.16854255
• SMILES: N1(Cc2cc(F)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H22FNO/c20-19-3-1-2-17(11-19)12-21-9-8-18(13-21)10-15-4-6-16(14-22)7-5-15/h1-7,11,18,22H,8-10,12-14H2
• InChIKey: LCTVBLVZZCHFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (4-{[1-(3-fluorobenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4092217
• LogD (pH = 7.4): 1.9736354
• Log P: 3.6391377
• 摩尔折射率: 88.3416 cm^3
• 极化性: 33.796257 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: 3.09
• LOG S: -3.01
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5