2-methyl-4-phenyl-3-(2-phenylpyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 784900
• 分子式: C23H22N2O
• 平均质量: 342.43358
• 单一同位素质量: 342.17321333
• SMILES: C(=O)(N1C(c2ccccc2)CCC1)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: Cc1nccc(c1C(=O)N1CCCC1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O/c1-17-22(20(14-15-24-17)18-9-4-2-5-10-18)23(26)25-16-8-13-21(25)19-11-6-3-7-12-19/h2-7,9-12,14-15,21H,8,13,16H2,1H3
• InChIKey: WGTQMXKTPXOADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-3-(2-phenylpyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-methyl-4-phenyl-3-(2-phenylpyrrolidine-1-carbonyl)pyridine
• 别名: 2-methyl-4-phenyl-3-[(2-phenylpyrrolidin-1-yl)carbonyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9169223
• LogD (pH = 7.4): 4.0206866
• Log P: 4.022199
• 摩尔折射率: 104.3244 cm^3
• 极化性: 41.288654 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.51
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3