2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 689943
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(C(=O)N2CCC(c3ncc[nH]3)CC2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H24N6O2/c26-18(24-10-2-1-3-11-24)15-16(21-7-6-20-15)19(27)25-12-4-14(5-13-25)17-22-8-9-23-17/h6-9,14H,1-5,10-13H2,(H,22,23)
• InChIKey: YSKFZASYMFCYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3-(piperidine-1-carbonyl)pyrazine
• 别名: 2-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3-(1-piperidinylcarbonyl)pyrazine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73800623
• LogD (pH = 7.4): -0.014997381
• Log P: 0.03024948
• 摩尔折射率: 100.0775 cm^3
• 极化性: 37.63685 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.62
• LOG S: -1.81
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3