ethyl 4-{[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 645002
• 分子式: C17H26ClN5O2
• 平均质量: 367.87364
• 单一同位素质量: 367.17750278
• SMILES: N1(C(=O)OCC)CCC(NC2CCN(c3nnc(cc3)Cl)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H26ClN5O2/c1-2-25-17(24)23-11-7-14(8-12-23)19-13-5-9-22(10-6-13)16-4-3-15(18)20-21-16/h3-4,13-14,19H,2,5-12H2,1H3
• InChIKey: AVIGAOAFDPADBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0573926
• LogD (pH = 7.4): -1.6489055
• Log P: 1.1760844
• 摩尔折射率: 100.6235 cm^3
• 极化性: 37.58238 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.22
• LOG S: -1.92
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5