2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]ethan-1-ol

• ChemBase编号: 543416
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(CC2OCCC2)CCO)CC1
• Canonical SMILES: OCCN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H34N2O2/c1-18-5-2-3-6-20(18)16-22-10-8-19(9-11-22)15-23(12-13-24)17-21-7-4-14-25-21/h2-3,5-6,19,21,24H,4,7-17H2,1H3
• InChIKey: NCNYXDCXTARADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]ethan-1-ol
• IUPAC传统名: 2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]ethanol
• 别名: 2-[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9056609
• LogD (pH = 7.4): -1.1401695
• Log P: 2.6439579
• 摩尔折射率: 104.458 cm^3
• 极化性: 40.792824 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -1.82
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8