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

• ChemBase编号: 326683
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(N2CC(N3CCN(C(=O)OCC)CC3)CCC2)c(C#N)ccc(n1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C19H27N5O2/c1-3-26-19(25)23-11-9-22(10-12-23)17-5-4-8-24(14-17)18-16(13-20)7-6-15(2)21-18/h6-7,17H,3-5,8-12,14H2,1-2H3
• InChIKey: CYRNGHCEVQDBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(3-cyano-6-methylpyridin-2-yl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-cyano-6-methyl-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): 0.740752
• LogD (pH = 7.4): 1.8982843
• Log P: 1.9798632
• 摩尔折射率: 100.8801 cm^3
• 极化性: 38.24859 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: 1.86
• LOG S: -2.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4