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

• ChemBase编号: 828979
• 分子式: C23H33N3
• 平均质量: 351.52822
• 单一同位素质量: 351.26744807
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(Cc2ccncc2)CC)CC1
• Canonical SMILES: CCN(Cc1ccncc1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H33N3/c1-3-25(18-21-8-13-24-14-9-21)19-22-10-15-26(16-11-22)17-12-23-7-5-4-6-20(23)2/h4-9,13-14,22H,3,10-12,15-19H2,1-2H3
• InChIKey: GFJURNIMGGYZPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5472927
• LogD (pH = 7.4): 0.1304454
• Log P: 4.067741
• 摩尔折射率: 111.8703 cm^3
• 极化性: 43.369987 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: 4.06
• LOG S: -2.76
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7