4-methyl-1-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 441531
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(C1)C)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CC1CC(=O)N(C1)CC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H26N2O3/c1-14-4-3-5-17(10-14)24-16-6-8-20(9-7-16)19(23)13-21-12-15(2)11-18(21)22/h3-5,10,15-16H,6-9,11-13H2,1-2H3
• InChIKey: GPEDFMUXFBFORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 4-methyl-1-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 4-methyl-1-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.477013
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.293065
• LogD (pH = 7.4): 1.2930651
• Log P: 1.2930651
• 摩尔折射率: 92.3518 cm^3
• 极化性: 35.832886 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.28
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4