3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 477452
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C26H31N5O2/c32-25(30-16-14-29(15-17-30)24-5-1-2-11-28-24)9-6-20-4-3-13-31(19-20)26(33)22-7-8-23-21(18-22)10-12-27-23/h1-2,5,7-8,10-12,18,20,27H,3-4,6,9,13-17,19H2
• InChIKey: SIURJFLJIDPLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 5-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.916875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0426304
• LogD (pH = 7.4): 2.867733
• Log P: 2.9096692
• 摩尔折射率: 129.8181 cm^3
• 极化性: 50.05079 Å^3
• 极化表面积: 72.54 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.74
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5