ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 579509
• 分子式: C24H35N3
• 平均质量: 365.5548
• 单一同位素质量: 365.28309814
• SMILES: n1c(CN(CC2CCN(CCc3c(C)cccc3)CC2)CC)cccc1C
• Canonical SMILES: CCN(Cc1cccc(n1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H35N3/c1-4-26(19-24-11-7-9-21(3)25-24)18-22-12-15-27(16-13-22)17-14-23-10-6-5-8-20(23)2/h5-11,22H,4,12-19H2,1-3H3
• InChIKey: BFYMGFLPHZYNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.810797
• LogD (pH = 7.4): 1.1930671
• Log P: 4.280583
• 摩尔折射率: 115.9396 cm^3
• 极化性: 45.137955 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.66
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7