2-(4-methylphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 829002
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H30N2O2/c1-17-5-7-18(8-6-17)16-20(23)22-10-3-2-4-19(22)9-11-21-12-14-24-15-13-21/h5-8,19H,2-4,9-16H2,1H3
• InChIKey: DSPPCLLSUBQQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methylphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(2-{1-[(4-methylphenyl)acetyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9189485
• LogD (pH = 7.4): 2.3549378
• Log P: 2.535062
• 摩尔折射率: 97.7936 cm^3
• 极化性: 38.003784 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5