2-(3-phenylpropyl)-4-[(trimethylpyrazin-2-yl)methyl]morpholine

• ChemBase编号: 516813
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1c(c(nc(c1C)C)C)CN1CC(OCC1)CCCc1ccccc1
• Canonical SMILES: Cc1nc(C)c(nc1CN1CCOC(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H29N3O/c1-16-17(2)23-21(18(3)22-16)15-24-12-13-25-20(14-24)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,20H,7,10-15H2,1-3H3
• InChIKey: XKTQWXBIQLKUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpropyl)-4-[(trimethylpyrazin-2-yl)methyl]morpholine
• IUPAC传统名: 2-(3-phenylpropyl)-4-[(trimethylpyrazin-2-yl)methyl]morpholine
• 别名: 2-(3-phenylpropyl)-4-[(3,5,6-trimethyl-2-pyrazinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1614912
• LogD (pH = 7.4): 2.6852534
• Log P: 2.6984184
• 摩尔折射率: 100.8535 cm^3
• 极化性: 39.583256 Å^3
• 极化表面积: 38.25 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: 3.83
• LOG S: -4.16
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6