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

• ChemBase编号: 556423
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(CC(=O)N)CC2OCCC2)CC1
• Canonical SMILES: NC(=O)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H33N3O2/c1-17-5-2-3-6-19(17)14-23-10-8-18(9-11-23)13-24(16-21(22)25)15-20-7-4-12-26-20/h2-3,5-6,18,20H,4,7-16H2,1H3,(H2,22,25)
• InChIKey: FIIMILCFBSIRRV-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]acetamide
• IUPAC传统名: 2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]acetamide
• 别名: N~2~-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N~2~-(tetrahydrofuran-2-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 16.343603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5636098
• LogD (pH = 7.4): -0.5532128
• Log P: 2.0051005
• 摩尔折射率: 106.0725 cm^3
• 极化性: 41.372185 Å^3
• 极化表面积: 58.8 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: 1.69
• LOG S: -3.27
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8