N-{3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase编号: 364190
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C(c2ncccc2)CCC1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C19H21N3O2/c1-2-18(23)21-15-8-5-7-14(13-15)19(24)22-12-6-10-17(22)16-9-3-4-11-20-16/h3-5,7-9,11,13,17H,2,6,10,12H2,1H3,(H,21,23)
• InChIKey: ZUEXYKKQIVVRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC传统名: N-{3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl}propanamide
• 别名: N-{3-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.8389015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4012482
• LogD (pH = 7.4): 2.415328
• Log P: 2.415511
• 摩尔折射率: 93.6395 cm^3
• 极化性: 35.209217 Å^3
• 极化表面积: 62.3 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: 1.94
• LOG S: -1.91
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4