3-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 635376
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: c1(CN2CCC(CCC(=O)NCCOC)CC2)c(OC)cccc1OC
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C20H32N2O4/c1-24-14-11-21-20(23)8-7-16-9-12-22(13-10-16)15-17-18(25-2)5-4-6-19(17)26-3/h4-6,16H,7-15H2,1-3H3,(H,21,23)
• InChIKey: PZMYHDLTILHGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(2,6-dimethoxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.6191225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0185872
• LogD (pH = 7.4): 0.7543876
• Log P: 1.6753387
• 摩尔折射率: 102.8475 cm^3
• 极化性: 40.15992 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.44
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7