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

• ChemBase编号: 587617
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(C(=O)C)ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cccc(c1)C(=O)C)OC
• InChI: InChI=1S/C25H32N2O5/c1-18(28)20-6-4-5-19(15-20)17-27-12-9-21(10-13-27)32-24-16-22(31-3)7-8-23(24)25(29)26-11-14-30-2/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,26,29)
• InChIKey: HRTFLKPNPBSTDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.192569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2412037
• LogD (pH = 7.4): 1.7605278
• Log P: 1.9941709
• 摩尔折射率: 124.4695 cm^3
• 极化性: 47.74908 Å^3
• 极化表面积: 77.1 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: 1
• Log P: 2.37
• LOG S: -4.0
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8