ethyl 4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 842723
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3ncccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H28N4O2/c1-2-24-18(23)22-12-10-21(11-13-22)17-7-5-9-20(15-17)14-16-6-3-4-8-19-16/h3-4,6,8,17H,2,5,7,9-15H2,1H3
• InChIKey: VPCDZLHOSQRJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(2-pyridinylmethyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1021948
• LogD (pH = 7.4): 0.6667028
• Log P: 1.3127642
• 摩尔折射率: 93.8454 cm^3
• 极化性: 36.863552 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 2.22
• LOG S: -1.77
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3