[(4-fluorophenyl)methyl](1H-indol-5-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 816797
• 分子式: C22H20FN3
• 平均质量: 345.4127032
• 单一同位素质量: 345.16412588
• SMILES: N(Cc1cc2c([nH]cc2)cc1)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccc2c(c1)cc[nH]2)Cc1ccncc1
• InChI: InChI=1S/C22H20FN3/c23-21-4-1-17(2-5-21)14-26(15-18-7-10-24-11-8-18)16-19-3-6-22-20(13-19)9-12-25-22/h1-13,25H,14-16H2
• InChIKey: HVTZJQJABQDHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](1H-indol-5-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl](1H-indol-5-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)(1H-indol-5-ylmethyl)(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.408466
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0080104
• LogD (pH = 7.4): 3.7602699
• Log P: 4.38738
• 摩尔折射率: 102.9719 cm^3
• 极化性: 40.56236 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -2.87
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6