ethyl 4-[1-(6-cyanopyridin-2-yl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 744070
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(c2nc(C#N)ccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C18H25N5O2/c1-2-25-18(24)22-11-9-21(10-12-22)16-6-4-8-23(14-16)17-7-3-5-15(13-19)20-17/h3,5,7,16H,2,4,6,8-12,14H2,1H3
• InChIKey: OTQXFONIEXZQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(6-cyanopyridin-2-yl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(6-cyanopyridin-2-yl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(6-cyano-2-pyridinyl)-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): 0.7382826
• LogD (pH = 7.4): 2.0927217
• Log P: 2.2343433
• 摩尔折射率: 95.9166 cm^3
• 极化性: 36.49048 Å^3
• 极化表面积: 72.7 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: 1.23
• LOG S: -2.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4