methyl 3-{[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]amino}benzoate

• ChemBase编号: 323467
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2)[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C20H23N3O3/c1-22-11-12-23(18(14-22)15-7-4-3-5-8-15)20(25)21-17-10-6-9-16(13-17)19(24)26-2/h3-10,13,18H,11-12,14H2,1-2H3,(H,21,25)/t18-/m1/s1
• InChIKey: FKCXQINYVBAJEI-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-[(2S)-4-methyl-2-phenylpiperazine-1-carbonylamino]benzoate
• 别名: methyl 3-({[(2S)-4-methyl-2-phenylpiperazin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.94088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4885484
• LogD (pH = 7.4): 2.8250778
• Log P: 2.9595995
• 摩尔折射率: 101.7493 cm^3
• 极化性: 38.516357 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4