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

• ChemBase编号: 511128
• 分子式: C21H28FN3
• 平均质量: 341.4655232
• 单一同位素质量: 341.22672613
• SMILES: N1(CCc2ccc(F)cc2)CCC(CN(Cc2ncccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccn1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3/c1-24(17-21-4-2-3-12-23-21)16-19-10-14-25(15-11-19)13-9-18-5-7-20(22)8-6-18/h2-8,12,19H,9-11,13-17H2,1H3
• InChIKey: OBBTWKGRUUAFAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.285818
• LogD (pH = 7.4): 0.9290774
• Log P: 3.4216852
• 摩尔折射率: 101.7747 cm^3
• 极化性: 39.3433 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: -2.95
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7