N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 428752
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1nc2c(cc1)cccc2)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O/c1-24(15-17-13-14-25(16-17)19-8-3-2-4-9-19)22(26)21-12-11-18-7-5-6-10-20(18)23-21/h2-12,17H,13-16H2,1H3
• InChIKey: UMHUZFHGSVWARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]quinoline-2-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 极化性: 40.886757 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6387408
• LogD (pH = 7.4): 3.787981
• Log P: 3.7902584
• 摩尔折射率: 104.5469 cm^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.87