[1-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)pyrrolidin-3-yl]methanamine

• ChemBase编号: 779159
• 分子式: C19H22ClFN2O
• 平均质量: 348.8421832
• 单一同位素质量: 348.14046923
• SMILES: c1(COc2c(CN3CC(CC3)CN)cccc2)c(Cl)cccc1F
• Canonical SMILES: NCC1CCN(C1)Cc1ccccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H22ClFN2O/c20-17-5-3-6-18(21)16(17)13-24-19-7-2-1-4-15(19)12-23-9-8-14(10-22)11-23/h1-7,14H,8-13,22H2
• InChIKey: WPPZWTXUEIRTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)pyrrolidin-3-yl]methanamine
• IUPAC传统名: [1-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)pyrrolidin-3-yl]methanamine
• 别名: 1-(1-{2-[(2-chloro-6-fluorobenzyl)oxy]benzyl}pyrrolidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8410009
• LogD (pH = 7.4): 0.32273385
• Log P: 3.4969575
• 摩尔折射率: 96.1977 cm^3
• 极化性: 37.3286 Å^3
• 极化表面积: 38.49 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: 2.98
• LOG S: -3.28
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 6