N-(dicyclopropylmethyl)-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase编号: 404967
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: C(C(=O)N(C(C1CC1)C1CC1)C)C1N(CC(c2ccccc2)c2ccccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C1CC1)C1CC1)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H35N3O2/c1-30(27(22-12-13-22)23-14-15-23)26(32)18-25-28(33)29-16-17-31(25)19-24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,22-25,27H,12-19H2,1H3,(H,29,33)
• InChIKey: SEMUSVVSLZMPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• 别名: N-(dicyclopropylmethyl)-2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.431003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6327257
• LogD (pH = 7.4): 3.265587
• Log P: 3.613556
• 摩尔折射率: 130.4559 cm^3
• 极化性: 51.0755 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -2.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9