(1R,2S)-N-(prop-2-en-1-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

• ChemBase编号: 351722
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(C(=O)N2CCN(C(=O)[C@@H]3[C@H](C(=O)NCC=C)CCCC3)CC2)nc[nH]n1
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H26N6O3/c1-2-7-19-16(25)13-5-3-4-6-14(13)17(26)23-8-10-24(11-9-23)18(27)15-20-12-21-22-15/h2,12-14H,1,3-11H2,(H,19,25)(H,20,21,22)/t13-,14+/m1/s1
• InChIKey: JNYLJXDTQSMIJV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-(prop-2-en-1-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-(prop-2-en-1-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-allyl-2-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10768063
• LogD (pH = 7.4): 0.04927992
• Log P: 0.108481646
• 摩尔折射率: 101.0972 cm^3
• 极化性: 37.53388 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.27
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 5