ethyl 4-[4-(5-carbamoylpyridin-2-yl)piperazin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 495965
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)OCC)CCC(N2CCN(c3ncc(C(=O)N)cc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C18H27N5O3/c1-2-26-18(25)23-7-5-15(6-8-23)21-9-11-22(12-10-21)16-4-3-14(13-20-16)17(19)24/h3-4,13,15H,2,5-12H2,1H3,(H2,19,24)
• InChIKey: HZWHENBMNGDBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(5-carbamoylpyridin-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(5-carbamoylpyridin-2-yl)piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-{4-[5-(aminocarbonyl)pyridin-2-yl]piperazin-1-yl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.15203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8171306
• LogD (pH = 7.4): -0.10142134
• Log P: 0.3856342
• 摩尔折射率: 99.8662 cm^3
• 极化性: 37.512768 Å^3
• 极化表面积: 92.0 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: 0.48
• LOG S: -2.24
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 5