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

• ChemBase编号: 621472
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H36N4O/c1-4-24-12-14-25(15-13-24)17-22(27)26-11-5-6-21(16-26)23-20-9-7-19(8-10-20)18(2)3/h7-10,18,21,23H,4-6,11-17H2,1-3H3
• InChIKey: KUGHNGKVXJMXPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.065842055
• LogD (pH = 7.4): 1.8775597
• Log P: 2.4975624
• 摩尔折射率: 114.1718 cm^3
• 极化性: 43.67183 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.65
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4