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

• ChemBase编号: 723737
• 分子式: C19H18FN3
• 平均质量: 307.3647232
• 单一同位素质量: 307.14847581
• SMILES: N(Cc1ncccc1)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ccccn1)Cc1ccncc1
• InChI: InChI=1S/C19H18FN3/c20-18-6-4-16(5-7-18)13-23(14-17-8-11-21-12-9-17)15-19-3-1-2-10-22-19/h1-12H,13-15H2
• InChIKey: ISMUGIPFHOXXLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.14711
• LogD (pH = 7.4): 3.105117
• Log P: 3.152418
• 摩尔折射率: 89.2063 cm^3
• 极化性: 34.41563 Å^3
• 极化表面积: 29.02 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: 2.56
• LOG S: -1.32
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6