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

• ChemBase编号: 515596
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@@H](N)CCC)cccn1
• Canonical SMILES: CCC[C@@H](C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)N
• InChI: InChI=1S/C22H31N5O/c1-3-7-19(23)22(28)25-16-18-9-6-11-24-21(18)27-14-12-26(13-15-27)20-10-5-4-8-17(20)2/h4-6,8-11,19H,3,7,12-16,23H2,1-2H3,(H,25,28)/t19-/m0/s1
• InChIKey: MSGWHMCSXUXSKP-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pentanamide
• IUPAC传统名: (2S)-2-amino-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pentanamide
• 别名: N~1~-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-L-norvalinamide

理论计算性质

JChem

• 极化性: 43.490814 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.21244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10018008
• LogD (pH = 7.4): 2.1695626
• Log P: 3.2660766
• 摩尔折射率: 115.1288 cm^3

Provided by Chembridge

• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.79