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

• ChemBase编号: 626165
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(CC(=O)NCC1)Cc1cc(c(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1CCNC(=O)C1
• InChI: InChI=1S/C18H27N3O3/c1-23-17-12-15(13-21-9-6-19-18(22)14-21)4-5-16(17)24-11-10-20-7-2-3-8-20/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,19,22)
• InChIKey: HHRYPQCNYAVDOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.736214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4924169
• LogD (pH = 7.4): -0.47794834
• Log P: 0.7469339
• 摩尔折射率: 93.9217 cm^3
• 极化性: 36.582436 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.97
• LOG S: -3.31
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7