N-(adamantan-1-yl)-2-oxo-6-[(4-propylpiperazin-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 600226
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(CC1)CCC)C(=O)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCCN1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H36N4O2/c1-2-5-27-6-8-28(9-7-27)16-20-3-4-21(22(29)25-20)23(30)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h3-4,17-19H,2,5-16H2,1H3,(H,25,29)(H,26,30)
• InChIKey: VPMXTSKUJOOJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-2-oxo-6-[(4-propylpiperazin-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-2-oxo-6-[(4-propylpiperazin-1-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-1-adamantyl-2-oxo-6-[(4-propyl-1-piperazinyl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.181038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3059723
• LogD (pH = 7.4): 0.4056897
• Log P: 1.5089014
• 摩尔折射率: 120.8676 cm^3
• 极化性: 46.27537 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.19
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4