2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 841362
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(CC(=O)N(CC2CCOCC2)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H35N3O3/c1-29(19-21-12-16-33-17-13-21)26(31)18-25-27(32)28-14-15-30(25)20-24(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,21,24-25H,12-20H2,1H3,(H,28,32)
• InChIKey: AENANKAIZZMLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.389215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38922262
• LogD (pH = 7.4): 2.0403495
• Log P: 2.414421
• 摩尔折射率: 130.1952 cm^3
• 极化性: 50.64607 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -2.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8