3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 581594
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: c1(c(CN2CCC(CCC(=O)NCCOC)CC2)ccc(c1C)OC)C
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H34N2O3/c1-16-17(2)20(26-4)7-6-19(16)15-23-12-9-18(10-13-23)5-8-21(24)22-11-14-25-3/h6-7,18H,5,8-15H2,1-4H3,(H,22,24)
• InChIKey: YMUOMGSQEPLMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(4-methoxy-2,3-dimethylbenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.899824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46343267
• LogD (pH = 7.4): 0.9688248
• Log P: 2.8598528
• 摩尔折射率: 106.4667 cm^3
• 极化性: 41.168716 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.2
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7