N-[2-(4-methoxyphenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 763208
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C1CCN(CC1)C
• InChI: InChI=1S/C24H31N3O2/c1-26-16-13-19(14-17-26)27-15-5-8-23(27)24(28)25-22-7-4-3-6-21(22)18-9-11-20(29-2)12-10-18/h3-4,6-7,9-12,19,23H,5,8,13-17H2,1-2H3,(H,25,28)
• InChIKey: UYHKAZPLZAVPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)phenyl]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-(4'-methoxy-2-biphenylyl)-1-(1-methyl-4-piperidinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.798078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2211105
• LogD (pH = 7.4): 1.3800769
• Log P: 3.2365687
• 摩尔折射率: 118.6868 cm^3
• 极化性: 46.888065 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4