2-(4-ethylpiperazin-1-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 317097
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C20H32N4O2/c1-3-22-11-13-23(14-12-22)16-20(25)24-10-4-5-18(15-24)21-17-6-8-19(26-2)9-7-17/h6-9,18,21H,3-5,10-16H2,1-2H3
• InChIKey: BGZGKHDLIFMHHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5250784
• LogD (pH = 7.4): 0.4714293
• Log P: 1.0948821
• 摩尔折射率: 106.4442 cm^3
• 极化性: 40.72986 Å^3
• 极化表面积: 48.05 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: 1.92
• LOG S: -1.23
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4