2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 597596
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CCCC1)CN1CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-25-16-18-13-17(5-6-19(18)26-2)14-21-9-11-22(12-10-21)15-20(24)23-7-3-4-8-23/h5-6,13H,3-4,7-12,14-16H2,1-2H3
• InChIKey: YKJQOXSYOGZSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75886065
• LogD (pH = 7.4): 0.7661302
• Log P: 1.0040579
• 摩尔折射率: 103.9223 cm^3
• 极化性: 40.272457 Å^3
• 极化表面积: 45.25 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: 1.0
• LOG S: -2.69
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7