4-acetyl-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)benzamide

• ChemBase编号: 618460
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)c1ccc(C(=O)C)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C(=O)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H34N2O4/c1-20(29)22-8-10-23(11-9-22)26(30)28(16-17-31-2)18-21-12-14-27(15-13-21)19-24-6-4-5-7-25(24)32-3/h4-11,21H,12-19H2,1-3H3
• InChIKey: GPEWTSGTIRFJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.864645
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.04241463
• LogD (pH = 7.4): 1.8071657
• Log P: 2.836119
• 摩尔折射率: 127.721 cm^3
• 极化性: 48.908344 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.03
• LOG S: -3.06
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8