N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 717801
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC(C1)CNC(=O)CN1CCC(CC1)c1ccccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-12-11-24-15-17(13-21(24)26)14-22-20(25)16-23-9-7-19(8-10-23)18-5-3-2-4-6-18/h2-6,17,19H,7-16H2,1H3,(H,22,25)
• InChIKey: XRHNEPNYYIQODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-{[1-(2-methoxyethyl)-5-oxo-3-pyrrolidinyl]methyl}-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.659757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6575491
• LogD (pH = 7.4): 0.021220168
• Log P: 0.4415947
• 摩尔折射率: 105.8155 cm^3
• 极化性: 41.05493 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8