1-[(2,4-dimethylphenyl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine

• ChemBase编号: 789697
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c2c(occ2)ccn1)N1CCN(Cc2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C20H23N3O/c1-15-3-4-17(16(2)13-15)14-22-8-10-23(11-9-22)20-18-6-12-24-19(18)5-7-21-20/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: UDISKDVKKNWTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine
• 别名: 4-[4-(2,4-dimethylbenzyl)piperazin-1-yl]furo[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6267992
• LogD (pH = 7.4): 3.4212575
• Log P: 4.215634
• 摩尔折射率: 98.2294 cm^3
• 极化性: 38.11985 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.85
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3