5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(propan-2-yl)piperidin-2-one

• ChemBase编号: 595765
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(CC(C(=O)N2CCN(c3c(OCC)cccc3)CC2)CCC1=O)C(C)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)C1CCC(=O)N(C1)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-4-27-19-8-6-5-7-18(19)22-11-13-23(14-12-22)21(26)17-9-10-20(25)24(15-17)16(2)3/h5-8,16-17H,4,9-15H2,1-3H3
• InChIKey: NOLQLSOYLWXUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(propan-2-yl)piperidin-2-one
• IUPAC传统名: 5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-isopropylpiperidin-2-one
• 别名: 5-{[4-(2-ethoxyphenyl)piperazin-1-yl]carbonyl}-1-isopropylpiperidin-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8182365
• LogD (pH = 7.4): 1.8184537
• Log P: 1.8184564
• 摩尔折射率: 106.3849 cm^3
• 极化性: 40.733524 Å^3
• 极化表面积: 53.09 Å^2