2-[4-(1H-indol-3-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 474578
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-16-6-7-19(26-16)15-24-10-9-23(14-18(24)8-11-25)13-17-12-22-21-5-3-2-4-20(17)21/h2-7,12,18,22,25H,8-11,13-15H2,1H3
• InChIKey: ISZBPQXORGYBRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5223079
• LogD (pH = 7.4): 1.2430362
• Log P: 2.27443
• 摩尔折射率: 104.7184 cm^3
• 极化性: 41.451263 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: -2.38
• 极化表面积: 55.64 Å^2
• 可自由旋转的化学键: 6