1-{3-[4-(2-ethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 746322
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCN(c2c(CC)cccc2)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1CC
• InChI: InChI=1S/C21H31N3O3/c1-3-17-7-4-5-9-19(17)22-11-13-23(14-12-22)21(26)18-8-6-10-24(15-18)20(25)16-27-2/h4-5,7,9,18H,3,6,8,10-16H2,1-2H3
• InChIKey: GUFOYJFIPMGCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-ethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[4-(2-ethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 1-(2-ethylphenyl)-4-{[1-(methoxyacetyl)piperidin-3-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8038365
• LogD (pH = 7.4): 1.8085394
• Log P: 1.8085997
• 摩尔折射率: 106.747 cm^3
• 极化性: 40.672108 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.81
• LOG S: -3.47
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5