2-methoxy-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 427462
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)NCCN2CC(CC2)c2ccccc2)c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-28-22-15-20(19-9-5-6-10-21(19)25-22)23(27)24-12-14-26-13-11-18(16-26)17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3,(H,24,27)
• InChIKey: PQLRPUMYVBASLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2-methoxy-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoline-4-carboxamide
• 别名: 2-methoxy-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.577547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72737175
• LogD (pH = 7.4): 2.485667
• Log P: 3.5652218
• 摩尔折射率: 110.8578 cm^3
• 极化性: 43.693336 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.33
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6