({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 769646
• 分子式: C21H28FN3
• 平均质量: 341.4655232
• 单一同位素质量: 341.22672613
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(Cc2ccncc2)C)CC1
• Canonical SMILES: CN(Cc1ccncc1)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H28FN3/c1-24(16-19-5-10-23-11-6-19)17-20-8-13-25(14-9-20)12-7-18-3-2-4-21(22)15-18/h2-6,10-11,15,20H,7-9,12-14,16-17H2,1H3
• InChIKey: NNPFGBSBCSWLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyridin-4-ylmethyl)amine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8166203
• LogD (pH = 7.4): 0.32076323
• Log P: 3.3402133
• 摩尔折射率: 102.2969 cm^3
• 极化性: 39.342583 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.56
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7