3-[(2-methylpyrrolidin-1-yl)methyl]-N-(quinolin-6-yl)benzamide

• ChemBase编号: 448518
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(Cc2cc(C(=O)Nc3cc4c(nccc4)cc3)ccc2)C(CCC1)C
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)C(=O)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H23N3O/c1-16-5-4-12-25(16)15-17-6-2-7-19(13-17)22(26)24-20-9-10-21-18(14-20)8-3-11-23-21/h2-3,6-11,13-14,16H,4-5,12,15H2,1H3,(H,24,26)
• InChIKey: GBFBXUZIJASNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(quinolin-6-yl)benzamide
• IUPAC传统名: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-(quinolin-6-yl)benzamide
• 别名: 3-[(2-methylpyrrolidin-1-yl)methyl]-N-quinolin-6-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.73649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9643055
• LogD (pH = 7.4): 2.7222567
• Log P: 3.9865546
• 摩尔折射率: 106.0153 cm^3
• 极化性: 41.46268 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.26
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4