2-{1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 432884
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(CN(Cc2cnccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccnc1
• InChI: InChI=1S/C18H25N3O2/c1-15-4-5-18(23-15)14-21-9-8-20(13-17(21)6-10-22)12-16-3-2-7-19-11-16/h2-5,7,11,17,22H,6,8-10,12-14H2,1H3
• InChIKey: ABRJVLKYKWLNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(5-methyl-2-furyl)methyl]-4-(3-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

Provided by Chembridge

• Log P: 1.95
• LOG S: -0.46
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 91.475 cm^3
• 极化性: 35.322464 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3308508
• LogD (pH = 7.4): 0.4053744
• Log P: 0.9579956