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

• ChemBase编号: 476009
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@@H](NC(=O)C)C)cccn1
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C22H29N5O2/c1-16-7-4-5-9-20(16)26-11-13-27(14-12-26)21-19(8-6-10-23-21)15-24-22(29)17(2)25-18(3)28/h4-10,17H,11-15H2,1-3H3,(H,24,29)(H,25,28)/t17-/m0/s1
• InChIKey: VREXGAXGXVUIKV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: (2S)-2-acetamido-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• 别名: N~2~-acetyl-N~1~-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.73527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4350702
• LogD (pH = 7.4): 2.094766
• Log P: 2.117832
• 摩尔折射率: 115.4476 cm^3
• 极化性: 43.170242 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -4.26
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6