N-(3-methylphenyl)-3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carboxamide

• ChemBase编号: 344855
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H33N5O2/c1-20-6-4-8-22(18-20)27-25(32)30-13-5-7-21(19-30)10-11-24(31)29-16-14-28(15-17-29)23-9-2-3-12-26-23/h2-4,6,8-9,12,18,21H,5,7,10-11,13-17,19H2,1H3,(H,27,32)
• InChIKey: FYHNUJZFJUWNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carboxamide
• IUPAC传统名: N-(3-methylphenyl)-3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidine-1-carboxamide
• 别名: N-(3-methylphenyl)-3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.428748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5108147
• LogD (pH = 7.4): 3.3359165
• Log P: 3.3778532
• 摩尔折射率: 128.2341 cm^3
• 极化性: 47.952328 Å^3
• 极化表面积: 68.78 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: 1.35
• LOG S: -6.54
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5