2,2-dimethyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 430561
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C(C)(C)C)cccn1
• Canonical SMILES: O=C(C(C)(C)C)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H30N4O/c1-17-8-5-6-10-19(17)25-12-14-26(15-13-25)20-18(9-7-11-23-20)16-24-21(27)22(2,3)4/h5-11H,12-16H2,1-4H3,(H,24,27)
• InChIKey: HHPQACXTNCMALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• 别名: 2,2-dimethyl-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.411706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.771123
• LogD (pH = 7.4): 4.430823
• Log P: 4.4538875
• 摩尔折射率: 111.8526 cm^3
• 极化性: 41.965427 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5