1-methyl-4-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]piperazine

• ChemBase编号: 435886
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-23-13-15-24(16-14-23)21-11-12-25(17-21)22(26)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3
• InChIKey: QSZXEWKMZZQVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]piperazine
• IUPAC传统名: 1-methyl-4-[1-(4-phenylbenzoyl)pyrrolidin-3-yl]piperazine
• 别名: 1-[1-(biphenyl-4-ylcarbonyl)pyrrolidin-3-yl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15005645
• LogD (pH = 7.4): 1.9234848
• Log P: 2.7324295
• 摩尔折射率: 106.7018 cm^3
• 极化性: 42.345604 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.66
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3