1-(2-ethoxyethyl)-4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine

• ChemBase编号: 833912
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCN(CC2)CCOCC)c(c2ccccc2)ccnc1C
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-3-26-16-15-23-11-13-24(14-12-23)21(25)20-17(2)22-10-9-19(20)18-7-5-4-6-8-18/h4-10H,3,11-16H2,1-2H3
• InChIKey: OAOWNJGOFORDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine
• IUPAC传统名: 1-(2-ethoxyethyl)-4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine
• 别名: 1-(2-ethoxyethyl)-4-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57322
• LogD (pH = 7.4): 1.884782
• Log P: 1.9891133
• 摩尔折射率: 104.3428 cm^3
• 极化性: 41.22095 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6