2-{4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 628154
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(cn(c(c1)CN1CCN(c2c(C(=O)N)cccn2)CC1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(n(c1)C)CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C18H23N5O2/c1-13(24)14-10-15(21(2)11-14)12-22-6-8-23(9-7-22)18-16(17(19)25)4-3-5-20-18/h3-5,10-11H,6-9,12H2,1-2H3,(H2,19,25)
• InChIKey: RRHWJXDDDCNMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.739924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03950437
• LogD (pH = 7.4): 0.64054006
• Log P: 0.6615166
• 摩尔折射率: 98.3201 cm^3
• 极化性: 36.22085 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.83
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5