ethyl 2-{[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino}acetate

• ChemBase编号: 564332
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)NCC(=O)OCC)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H30N4O3/c1-2-27-19(25)15-21-20(26)24-10-6-9-18(16-24)23-13-11-22(12-14-23)17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3,(H,21,26)
• InChIKey: YIJQZCLNVHGMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonylamino]acetate
• 别名: ethyl N-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.896764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70031756
• LogD (pH = 7.4): 1.0134355
• Log P: 1.5103285
• 摩尔折射率: 105.2139 cm^3
• 极化性: 40.43901 Å^3
• 极化表面积: 65.12 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: 2.41
• LOG S: -4.37
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4