1-ethyl-4-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 737207
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(C(=O)N2CCN(CC2)CCOc2cc(OC)ccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)CCOc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O4/c1-3-22-15-16(13-19(22)24)20(25)23-9-7-21(8-10-23)11-12-27-18-6-4-5-17(14-18)26-2/h4-6,14,16H,3,7-13,15H2,1-2H3
• InChIKey: QYRMJZJOCAYAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-({4-[2-(3-methoxyphenoxy)ethyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75634515
• LogD (pH = 7.4): 0.29271203
• Log P: 0.35343415
• 摩尔折射率: 102.6702 cm^3
• 极化性: 39.96788 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.78
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7