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

• ChemBase编号: 637069
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCCN1CC(C(=O)N)CCC1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-17(15-6-3-2-4-7-15)9-10-18(23)20(26)22-11-13-24-12-5-8-16(14-24)19(21)25/h2-4,6-7,9-10,16H,5,8,11-14H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: JGDLTOZUIDNESH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5827465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3844855
• LogD (pH = 7.4): 0.38940787
• Log P: 1.27907
• 摩尔折射率: 102.649 cm^3
• 极化性: 40.314823 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.05
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6