2-(4-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 445872
• 分子式: C26H42N4O
• 平均质量: 426.63788
• 单一同位素质量: 426.33586198
• SMILES: n1(cc(c2c1cccc2)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C26H42N4O/c1-20(2)28-12-9-23(10-13-28)29-15-14-27(19-24(29)11-16-31)17-22-18-30(21(3)4)26-8-6-5-7-25(22)26/h5-8,18,20-21,23-24,31H,9-17,19H2,1-4H3
• InChIKey: RMYJHOZUZPXLPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropylindol-3-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-1H-indol-3-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1344311
• LogD (pH = 7.4): -0.14576393
• Log P: 3.087397
• 摩尔折射率: 131.2478 cm^3
• 极化性: 52.41563 Å^3
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -2.87
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 5