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

• ChemBase编号: 652623
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(CC2OCCC2)CC)CC1
• Canonical SMILES: CCN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H34N2O/c1-3-22(17-21-9-6-14-24-21)15-19-10-12-23(13-11-19)16-20-8-5-4-7-18(20)2/h4-5,7-8,19,21H,3,6,9-17H2,1-2H3
• InChIKey: MHAHXVFDWNNWKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1372325
• LogD (pH = 7.4): -0.883702
• Log P: 3.690868
• 摩尔折射率: 102.9143 cm^3
• 极化性: 40.201637 Å^3
• 极化表面积: 15.71 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: 4.23
• LOG S: -2.08
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6