2-[4-(1H-indol-2-ylmethyl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 571504
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(C(CN(Cc2[nH]c3c(c2)cccc3)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H36N4O/c1-18(2)26-10-7-21(8-11-26)27-13-12-25(17-22(27)9-14-28)16-20-15-19-5-3-4-6-23(19)24-20/h3-6,15,18,21-22,24,28H,7-14,16-17H2,1-2H3
• InChIKey: ZAJXISKBHLXDGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4708605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6247098
• LogD (pH = 7.4): -0.6530646
• Log P: 2.0103393
• 摩尔折射率: 117.0612 cm^3
• 极化性: 46.960453 Å^3
• 极化表面积: 45.74 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: 2.88
• LOG S: -1.31
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5