2-(3-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 531027
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: N1(CC(c2ccc(cc2)F)CC1)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FNO2/c20-18-6-4-16(5-7-18)17-8-9-21(14-17)13-15-2-1-3-19(12-15)23-11-10-22/h1-7,12,17,22H,8-11,13-14H2
• InChIKey: DFNGATOIEOCNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17959504
• LogD (pH = 7.4): 1.3026862
• Log P: 3.1141455
• 摩尔折射率: 89.6802 cm^3
• 极化性: 34.472786 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.67
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6