3-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 346266
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H32N4O2/c32-26(30-18-16-29(17-19-30)23-7-2-1-3-8-23)11-10-21-12-14-31(15-13-21)27(33)25-20-22-6-4-5-9-24(22)28-25/h1-9,20-21,28H,10-19H2
• InChIKey: KMWAYSGQPYYZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 2-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 12.330154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3712845
• LogD (pH = 7.4): 3.3748808
• Log P: 3.3749316
• 摩尔折射率: 131.616 cm^3
• 极化性: 50.969532 Å^3
• 极化表面积: 59.65 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: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -6.46
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5