methyl (2S)-2-phenyl-2-({1-[4-(pyrazine-2-amido)phenyl]piperidin-4-yl}amino)acetate

• ChemBase编号: 793141
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(N[C@H](C(=O)OC)c3ccccc3)CC2)cc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C25H27N5O3/c1-33-25(32)23(18-5-3-2-4-6-18)28-20-11-15-30(16-12-20)21-9-7-19(8-10-21)29-24(31)22-17-26-13-14-27-22/h2-10,13-14,17,20,23,28H,11-12,15-16H2,1H3,(H,29,31)/t23-/m0/s1
• InChIKey: KEOZTYWFTGFACT-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-phenyl-2-({1-[4-(pyrazine-2-amido)phenyl]piperidin-4-yl}amino)acetate
• IUPAC传统名: methyl (2S)-2-phenyl-2-({1-[4-(pyrazine-2-amido)phenyl]piperidin-4-yl}amino)acetate
• 别名: methyl (2S)-phenyl[(1-{4-[(2-pyrazinylcarbonyl)amino]phenyl}-4-piperidinyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 12.15669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6955234
• LogD (pH = 7.4): 2.3102965
• Log P: 2.327745
• 摩尔折射率: 126.7023 cm^3
• 极化性: 48.1782 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.07
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7