1-[2-(dimethylamino)ethyl]-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 385288
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)Oc1ccccc1C)C
• InChI: InChI=1S/C21H31N3O3/c1-16-6-4-5-7-19(16)27-18-8-10-23(11-9-18)21(26)17-14-20(25)24(15-17)13-12-22(2)3/h4-7,17-18H,8-15H2,1-3H3
• InChIKey: XKZHOYOOXGDMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-(2-methylphenoxy)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0072703
• LogD (pH = 7.4): -0.2519562
• Log P: 0.8474054
• 摩尔折射率: 105.9006 cm^3
• 极化性: 41.040916 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.43
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6