2-(4-ethylpiperazin-1-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 606121
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(Nc2ccccc2)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C19H30N4O/c1-2-21-11-13-22(14-12-21)16-19(24)23-10-6-9-18(15-23)20-17-7-4-3-5-8-17/h3-5,7-8,18,20H,2,6,9-16H2,1H3
• InChIKey: HAHPKUVCZKYBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-[3-(phenylamino)piperidin-1-yl]ethanone
• 别名: 1-[(4-ethyl-1-piperazinyl)acetyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1464609
• LogD (pH = 7.4): 0.63301295
• Log P: 1.2525533
• 摩尔折射率: 99.981 cm^3
• 极化性: 38.220245 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.37
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4