1-{2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)formamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 527423
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-13-19(16(2)25(15)18-8-4-3-5-9-18)21(27)23-10-12-24-11-6-7-17(14-24)20(22)26/h3-5,8-9,13,17H,6-7,10-12,14H2,1-2H3,(H2,22,26)(H,23,27)
• InChIKey: SIJIIKQTYKQIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)formamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)formamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.1301985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.87925553
• LogD (pH = 7.4): 0.8918269
• Log P: 1.8489234
• 摩尔折射率: 118.1541 cm^3
• 极化性: 41.41 Å^3

Provided by Chembridge

• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.25