ethyl 4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 407378
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: N1(C(=O)CCCn2ncnc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H30N6O3/c1-2-27-18(26)22-11-9-21(10-12-22)16-5-3-7-23(13-16)17(25)6-4-8-24-15-19-14-20-24/h14-16H,2-13H2,1H3
• InChIKey: VFXVHNKXMOAJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3408165
• LogD (pH = 7.4): -0.18764867
• Log P: -0.10702494
• 摩尔折射率: 113.2139 cm^3
• 极化性: 38.959965 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.68
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5