4-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}morpholine

• ChemBase编号: 599712
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H23N5O2/c25-19(16-2-1-3-17(14-16)22-10-12-26-13-11-22)24-8-6-23(7-9-24)18-15-20-4-5-21-18/h1-5,14-15H,6-13H2
• InChIKey: WFJLKMJTCPPHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}morpholine
• IUPAC传统名: 4-{3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]phenyl}morpholine
• 别名: 4-{3-[(4-pyrazin-2-ylpiperazin-1-yl)carbonyl]phenyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0580242
• LogD (pH = 7.4): 1.0581328
• Log P: 1.0581341
• 摩尔折射率: 100.9812 cm^3
• 极化性: 37.223545 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3