N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 447616
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)c2cnccc2)cccn1
• Canonical SMILES: O=C(c1cccnc1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H25N5O/c1-18-6-2-3-9-21(18)27-12-14-28(15-13-27)22-19(7-5-11-25-22)17-26-23(29)20-8-4-10-24-16-20/h2-11,16H,12-15,17H2,1H3,(H,26,29)
• InChIKey: LFKZAMXYTBHDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.767995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6030562
• LogD (pH = 7.4): 3.2677276
• Log P: 3.290853
• 摩尔折射率: 116.6638 cm^3
• 极化性: 43.073914 Å^3
• 极化表面积: 61.36 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: 3.13
• LOG S: -5.77
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5