N-[(2-methylphenyl)methyl]-2-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 483063
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC(=O)NCc2c(C)cccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(CN1CCCCC1CCN1CCOCC1)NCc1ccccc1C
• InChI: InChI=1S/C21H33N3O2/c1-18-6-2-3-7-19(18)16-22-21(25)17-24-10-5-4-8-20(24)9-11-23-12-14-26-15-13-23/h2-3,6-7,20H,4-5,8-17H2,1H3,(H,22,25)
• InChIKey: XVYCNMXQBMPXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}acetamide
• 别名: N-(2-methylbenzyl)-2-{2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.709187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2631538
• LogD (pH = 7.4): 1.0651212
• Log P: 2.0930178
• 摩尔折射率: 106.2166 cm^3
• 极化性: 41.372158 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7