4-(2-methoxyethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 482106
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C19H24N4O3/c1-25-14-13-22-9-11-23(12-10-22)19(24)21-17-6-2-3-7-18(17)26-16-5-4-8-20-15-16/h2-8,15H,9-14H2,1H3,(H,21,24)
• InChIKey: SITZJCOSHPYIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2-methoxyethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-methoxyethyl)-N-[2-(pyridin-3-yloxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7503195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015827749
• LogD (pH = 7.4): 1.2965076
• Log P: 1.4075216
• 摩尔折射率: 100.5686 cm^3
• 极化性: 38.3177 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6