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

• ChemBase编号: 786184
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2ccc(cc2)CC)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(cc1)CC)OC
• InChI: InChI=1S/C25H34N2O4/c1-4-19-5-7-20(8-6-19)18-27-14-11-21(12-15-27)31-24-17-22(30-3)9-10-23(24)25(28)26-13-16-29-2/h5-10,17,21H,4,11-16,18H2,1-3H3,(H,26,28)
• InChIKey: YZQKWLMXRCYHBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.198496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54965717
• LogD (pH = 7.4): 2.306742
• Log P: 3.3945134
• 摩尔折射率: 123.7089 cm^3
• 极化性: 47.615036 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: 3.96
• LOG S: -4.78
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7