1-methyl-5-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-1H-pyrrole-3-carbonitrile

• ChemBase编号: 848003
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H29N5O2/c1-22-8-10-24(11-9-22)19(26)6-5-16-4-3-7-25(15-16)20(27)18-12-17(13-21)14-23(18)2/h12,14,16H,3-11,15H2,1-2H3
• InChIKey: UQZQYDLMMDTILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 1-methyl-5-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}pyrrole-3-carbonitrile
• 别名: 1-methyl-5-({3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}carbonyl)-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9423462
• LogD (pH = 7.4): 0.45983893
• Log P: 0.6226593
• 摩尔折射率: 105.3311 cm^3
• 极化性: 39.700523 Å^3
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.8
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 4