2-({1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 762492
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(c(cc2)O)OC)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(c(c1)OC)O)OC
• InChI: InChI=1S/C24H32N2O6/c1-29-13-10-25-24(28)20-6-5-19(30-2)15-22(20)32-18-8-11-26(12-9-18)16-17-4-7-21(27)23(14-17)31-3/h4-7,14-15,18,27H,8-13,16H2,1-3H3,(H,25,28)
• InChIKey: INTGLUMDXARNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(4-hydroxy-3-methoxybenzyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.932153
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.25581133
• LogD (pH = 7.4): 1.4621475
• Log P: 1.9752868
• 摩尔折射率: 122.5108 cm^3
• 极化性: 47.153915 Å^3
• 极化表面积: 89.49 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: 7
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.74
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 7