[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 395930
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: N(Cc1ccc(F)cc1)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C18H21FN2O/c19-17-5-3-15(4-6-17)12-21(14-18-2-1-11-22-18)13-16-7-9-20-10-8-16/h3-10,18H,1-2,11-14H2
• InChIKey: SNFCPCRQFGSAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)(pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70125604
• LogD (pH = 7.4): 2.4338405
• Log P: 2.9827342
• 摩尔折射率: 85.5275 cm^3
• 极化性: 33.045734 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.02
• LOG S: -1.67
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6