ethyl 2-(4-{[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]amino}phenyl)acetate

• ChemBase编号: 427589
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Nc2ccc(CC(=O)OCC)cc2)[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-28-21(26)15-17-9-11-19(12-10-17)23-22(27)25-14-13-24(2)16-20(25)18-7-5-4-6-8-18/h4-12,20H,3,13-16H2,1-2H3,(H,23,27)/t20-/m1/s1
• InChIKey: MENWZLJMKSDEDK-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]amino}phenyl)acetate
• IUPAC传统名: ethyl 2-{4-[(2S)-4-methyl-2-phenylpiperazine-1-carbonylamino]phenyl}acetate
• 别名: ethyl [4-({[(2S)-4-methyl-2-phenylpiperazin-1-yl]carbonyl}amino)phenyl]acetate

理论计算性质

JChem

• Acid pKa: 13.337831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6085734
• LogD (pH = 7.4): 2.957269
• Log P: 3.0965729
• 摩尔折射率: 110.5493 cm^3
• 极化性: 42.224983 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6