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

• ChemBase编号: 622596
• 分子式: C21H28FN3
• 平均质量: 341.4655232
• 单一同位素质量: 341.22672613
• SMILES: N1(CC(CN(Cc2ccncc2)C)CCC1)CCc1c(F)cccc1
• Canonical SMILES: CN(Cc1ccncc1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H28FN3/c1-24(15-18-8-11-23-12-9-18)16-19-5-4-13-25(17-19)14-10-20-6-2-3-7-21(20)22/h2-3,6-9,11-12,19H,4-5,10,13-17H2,1H3
• InChIKey: GULZGAYLUZLDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-4-ylmethyl)amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-3-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): -1.7741814
• LogD (pH = 7.4): 1.0385262
• Log P: 3.3817701
• 摩尔折射率: 102.1981 cm^3
• 极化性: 39.343975 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: -2.57
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7