1-ethyl-4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 461325
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(=O)N(CCN(C1)Cc1cc(CN2CCCC2)c(cc1)OC)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C19H29N3O2/c1-3-22-11-10-21(15-19(22)23)13-16-6-7-18(24-2)17(12-16)14-20-8-4-5-9-20/h6-7,12H,3-5,8-11,13-15H2,1-2H3
• InChIKey: UWLMYEXZYHNIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-ethyl-4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-2-one
• 别名: 1-ethyl-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9180791
• LogD (pH = 7.4): 0.16598715
• Log P: 1.4078414
• 摩尔折射率: 97.6274 cm^3
• 极化性: 37.741657 Å^3
• 极化表面积: 36.02 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: 1.26
• LOG S: -2.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6