2-{1-[(5-methylfuran-2-yl)methyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 381003
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(c(CN2CC(N(Cc3oc(cc3)C)CC2)CCO)ccc1)c1ncccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-18-7-8-21(28-18)17-25-13-12-24(15-19(25)9-14-27)16-20-5-4-11-26(20)22-6-2-3-10-23-22/h2-8,10-11,19,27H,9,12-17H2,1H3
• InChIKey: HEUMVCNLGNXQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-[(5-methyl-2-furyl)methyl]-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06544837
• LogD (pH = 7.4): 1.81908
• Log P: 2.4339728
• 摩尔折射率: 121.4184 cm^3
• 极化性: 42.634567 Å^3
• 极化表面积: 57.67 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.27
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7