4-[(5-ethylpyridin-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 486751
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CN(Cc2ncc(cc2)CC)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H25N3O2/c1-3-16-7-8-18(21-12-16)14-22-9-10-23(20(24)15-22)13-17-5-4-6-19(11-17)25-2/h4-8,11-12H,3,9-10,13-15H2,1-2H3
• InChIKey: KXYRRWWBVGRQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-ethylpyridin-2-yl)methyl]-1-(3-methoxybenzyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.101536
• LogD (pH = 7.4): 2.2478771
• Log P: 2.2501018
• 摩尔折射率: 98.3708 cm^3
• 极化性: 38.197823 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.0
• LOG S: -2.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6