4-[(2,2-dimethyloxan-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 768899
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CN(CC2CC(OCC2)(C)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2)12-17(7-10-25-20)13-21-8-9-22(19(23)15-21)14-16-5-4-6-18(11-16)24-3/h4-6,11,17H,7-10,12-15H2,1-3H3
• InChIKey: PZUJGIJZLAMEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-dimethyloxan-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(2,2-dimethyloxan-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11779313
• LogD (pH = 7.4): 1.4974127
• Log P: 1.8227777
• 摩尔折射率: 99.1456 cm^3
• 极化性: 38.751442 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.77
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5