N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(4-methylpiperidin-1-yl)acetamide

• ChemBase编号: 565829
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC(NC(=O)CN2CCC(CC2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)CN1CCC(CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-16-7-10-23(11-8-16)15-20(25)22-18-13-21(26)24(14-18)12-9-17-3-5-19(27-2)6-4-17/h3-6,16,18H,7-15H2,1-2H3,(H,22,25)
• InChIKey: JRFUMIMCULQDEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(4-methylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(4-methylpiperidin-1-yl)acetamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(4-methylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.298962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9908432
• LogD (pH = 7.4): 0.7478614
• Log P: 1.3213822
• 摩尔折射率: 105.4138 cm^3
• 极化性: 41.114098 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7