2-[4-(1H-indol-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 355815
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-16-6-7-20(26-16)15-24-10-9-23(14-19(24)8-11-25)13-18-12-17-4-2-3-5-21(17)22-18/h2-7,12,19,22,25H,8-11,13-15H2,1H3
• InChIKey: OTZOZOIWUYDCJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.470859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1920771
• LogD (pH = 7.4): 1.5609863
• Log P: 2.194431
• 摩尔折射率: 104.5959 cm^3
• 极化性: 41.45144 Å^3
• 极化表面积: 55.64 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: 2
• Log P: 3.44
• LOG S: -1.91
• 极化表面积: 55.64 Å^2
• 可自由旋转的化学键: 6