4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 568957
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C17H19N3O2/c1-18-11-12-20(16(13-18)14-5-3-2-4-6-14)17(21)15-7-9-19(22)10-8-15/h2-10,16H,11-13H2,1H3/t16-/m1/s1
• InChIKey: GKMYTVNYGZENIP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: (2S)-4-methyl-1-(1-oxidoisonicotinoyl)-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.86497414
• LogD (pH = 7.4): 0.3334247
• Log P: 0.42476866
• 摩尔折射率: 86.4181 cm^3
• 极化性: 32.31816 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.91
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 2