methyl 2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidine-1-carboxylate

• ChemBase编号: 549469
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: N1(C(C(=O)N2CCN(CCn3ncnc3)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H26N6O3/c1-25-16(24)22-5-3-2-4-14(22)15(23)20-9-6-19(7-10-20)8-11-21-13-17-12-18-21/h12-14H,2-11H2,1H3
• InChIKey: GDNQFQZDHJJHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidine-1-carboxylate
• 别名: methyl 2-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.96232
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3868631
• LogD (pH = 7.4): -0.43881395
• Log P: -0.39274895
• 摩尔折射率: 103.687 cm^3
• 极化性: 35.222443 Å^3
• 极化表面积: 83.8 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: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.24
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5