6-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-oxo-N-(thiophen-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 412382
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: s1c(ccc1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3)NCc1cccs1
• InChI: InChI=1S/C26H34N4O2S/c31-24(27-16-22-2-1-9-33-22)23-4-3-21(28-25(23)32)17-29-5-7-30(8-6-29)26-13-18-10-19(14-26)12-20(11-18)15-26/h1-4,9,18-20H,5-8,10-17H2,(H,27,31)(H,28,32)
• InChIKey: AZQUYAIRRYEMDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.385544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9962631
• LogD (pH = 7.4): -0.060592156
• Log P: 1.9877453
• 摩尔折射率: 133.0975 cm^3
• 极化性: 50.839054 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: 3.1
• LOG S: -5.05
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6