ethyl 4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 677915
• 分子式: C16H24ClN5O2
• 平均质量: 353.84706
• 单一同位素质量: 353.16185271
• SMILES: N1(C(=O)OCC)CCC(N2CCN(c3nnc(cc3)Cl)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C16H24ClN5O2/c1-2-24-16(23)22-7-5-13(6-8-22)20-9-11-21(12-10-20)15-4-3-14(17)18-19-15/h3-4,13H,2,5-12H2,1H3
• InChIKey: YLOCRROARYDEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74111414
• LogD (pH = 7.4): 0.9450051
• Log P: 1.3794458
• 摩尔折射率: 96.5172 cm^3
• 极化性: 35.750465 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.63
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4