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

• ChemBase编号: 560484
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(C23CC4CC(C3)CC(C2)C4)CC1)C(=O)NCc1cscc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3)NCc1cscc1
• InChI: InChI=1S/C26H34N4O2S/c31-24(27-15-18-3-8-33-17-18)23-2-1-22(28-25(23)32)16-29-4-6-30(7-5-29)26-12-19-9-20(13-26)11-21(10-19)14-26/h1-3,8,17,19-21H,4-7,9-16H2,(H,27,31)(H,28,32)
• InChIKey: QCMCCTFKLOFHQV-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-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-2-oxo-N-(thiophen-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(1-adamantyl)-1-piperazinyl]methyl}-2-oxo-N-(3-thienylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.385562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1287028
• LogD (pH = 7.4): -0.19303435
• Log P: 1.8553343
• 摩尔折射率: 133.3134 cm^3
• 极化性: 50.836403 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: -4.97
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6