3-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 406459
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H34N4O/c1-24-12-14-27(15-13-24)23(28)10-9-19-6-5-11-26(16-19)18-20-17-25(2)22-8-4-3-7-21(20)22/h3-4,7-8,17,19H,5-6,9-16,18H2,1-2H3
• InChIKey: FNGAQVHDYCUWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-methylindol-3-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-methyl-3-({3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4347074
• LogD (pH = 7.4): 0.27212477
• Log P: 2.5088444
• 摩尔折射率: 115.7306 cm^3
• 极化性: 45.919903 Å^3
• 极化表面积: 31.72 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.45
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5