1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-yl)piperazine

• ChemBase编号: 340475
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCN(c2cnccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-27-22-7-6-19(15-20(22)18-24-9-2-3-10-24)17-25-11-13-26(14-12-25)21-5-4-8-23-16-21/h4-8,15-16H,2-3,9-14,17-18H2,1H3
• InChIKey: NBZOJTTXLJKAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-(pyridin-3-yl)piperazine
• 别名: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.018763
• LogD (pH = 7.4): 1.221432
• Log P: 2.624733
• 摩尔折射率: 111.5393 cm^3
• 极化性: 42.703133 Å^3
• 极化表面积: 31.84 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: 2.13
• LOG S: -2.68
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6