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

• ChemBase编号: 782869
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H36N4O/c1-18(2)26-10-7-20(8-11-26)27-13-12-25(17-21(27)9-14-28)16-19-15-24-23-6-4-3-5-22(19)23/h3-6,15,18,20-21,24,28H,7-14,16-17H2,1-2H3
• InChIKey: PDQMUDHQFJKERN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1662064
• LogD (pH = 7.4): -1.1849239
• Log P: 2.090338
• 摩尔折射率: 117.1837 cm^3
• 极化性: 46.960278 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: -1.56
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 5