1-phenyl-4-[2-(3-phenylpyrrolidin-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 433538
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)CN(C(=O)CN2CC(CC2)c2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21(16-23-12-11-19(15-23)18-7-3-1-4-8-18)24-13-14-25(22(27)17-24)20-9-5-2-6-10-20/h1-10,19H,11-17H2
• InChIKey: TUHHXHUJXXNUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[2-(3-phenylpyrrolidin-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-phenyl-4-[2-(3-phenylpyrrolidin-1-yl)acetyl]piperazin-2-one
• 别名: 1-phenyl-4-[(3-phenyl-1-pyrrolidinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.301339
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3116524
• LogD (pH = 7.4): 1.3774717
• Log P: 1.8179629
• 摩尔折射率: 105.3047 cm^3
• 极化性: 40.73571 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4