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

• ChemBase编号: 649722
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H35N3O/c1-3-23-13-15-24(16-14-23)18-22(26)25-12-6-8-20(17-25)10-11-21-9-5-4-7-19(21)2/h4-5,7,9,20H,3,6,8,10-18H2,1-2H3
• InChIKey: XXSYTWNGCLAEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-ethyl-4-(2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8929975
• LogD (pH = 7.4): 2.6432562
• Log P: 3.2641914
• 摩尔折射率: 109.4388 cm^3
• 极化性: 42.466133 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.35
• LOG S: -1.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5