3-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 532760
• 分子式: C20H32N2O5
• 平均质量: 380.47848
• 单一同位素质量: 380.23112213
• SMILES: c1(c(cc(cc1OC)CN1CCC(CCC(=O)NCCOC)CC1)OC)O
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C20H32N2O5/c1-25-11-8-21-19(23)5-4-15-6-9-22(10-7-15)14-16-12-17(26-2)20(24)18(13-16)27-3/h12-13,15,24H,4-11,14H2,1-3H3,(H,21,23)
• InChIKey: NWRKXXFAGANJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(4-hydroxy-3,5-dimethoxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.417999
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3157215
• LogD (pH = 7.4): 0.44498643
• Log P: 1.0978843
• 摩尔折射率: 104.8284 cm^3
• 极化性: 40.78247 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.26
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7