2-(3,4-dimethylphenoxy)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 592349
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)COc2cc(c(cc2)C)C)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H32N2O3/c1-17-6-7-20(15-18(17)2)26-16-21(24)23-9-4-3-5-19(23)8-10-22-11-13-25-14-12-22/h6-7,15,19H,3-5,8-14,16H2,1-2H3
• InChIKey: YNPNWAQIISWCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(2-{1-[(3,4-dimethylphenoxy)acetyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.555092
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1149341
• LogD (pH = 7.4): 2.550923
• Log P: 2.7310472
• 摩尔折射率: 104.075 cm^3
• 极化性: 40.4423 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6