1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 844401
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H27N3O2/c1-15-6-7-16(2)22-21(15)19(17(3)23-22)13-20(26)25-10-8-24(9-11-25)14-18-5-4-12-27-18/h4-7,12,23H,8-11,13-14H2,1-3H3
• InChIKey: UBNUPYGUYOGUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(2-furylmethyl)piperazin-1-yl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.197556
• LogD (pH = 7.4): 3.1604238
• Log P: 3.208409
• 摩尔折射率: 108.3534 cm^3
• 极化性: 42.184467 Å^3
• 极化表面积: 52.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.71
• 极化表面积: 52.48 Å^2
• 可自由旋转的化学键: 4