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

• ChemBase编号: 653906
• 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(Cc2ncccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccn1)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H28FN3/c1-24(17-21-7-2-3-11-23-21)16-19-9-13-25(14-10-19)12-8-18-5-4-6-20(22)15-18/h2-7,11,15,19H,8-10,12-14,16-17H2,1H3
• InChIKey: BWUZBWWRXBQBJQ-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-2-ylmethyl)amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyridin-2-ylmethyl)amine
• 别名: ({1-[2-(3-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): -2.1128805
• LogD (pH = 7.4): 1.2696068
• Log P: 3.4216852
• 摩尔折射率: 101.7747 cm^3
• 极化性: 39.343697 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: -2.94
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7