2-{4-[(3,5-dimethyl-1H-indol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 792765
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H36N4O/c1-17-4-5-22-21(14-17)18(2)23(24-22)16-26-11-12-27(20(15-26)8-13-28)19-6-9-25(3)10-7-19/h4-5,14,19-20,24,28H,6-13,15-16H2,1-3H3
• InChIKey: DLZDJEJIOPDFID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.886711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3479652
• LogD (pH = 7.4): -0.14606556
• Log P: 2.263799
• 摩尔折射率: 117.9762 cm^3
• 极化性: 46.798214 Å^3
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -1.98
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5