2-(cyclohexylmethyl)-4-[(trimethylpyrazin-2-yl)methyl]morpholine

• ChemBase编号: 774500
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: n1c(c(nc(c1C)C)C)CN1CC(OCC1)CC1CCCCC1
• Canonical SMILES: Cc1nc(C)c(nc1CN1CCOC(C1)CC1CCCCC1)C
• InChI: InChI=1S/C19H31N3O/c1-14-15(2)21-19(16(3)20-14)13-22-9-10-23-18(12-22)11-17-7-5-4-6-8-17/h17-18H,4-13H2,1-3H3
• InChIKey: GNACTIVIQUSFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-[(trimethylpyrazin-2-yl)methyl]morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-[(trimethylpyrazin-2-yl)methyl]morpholine
• 别名: 2-(cyclohexylmethyl)-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): 1.7465631
• LogD (pH = 7.4): 2.2641494
• Log P: 2.277045
• 摩尔折射率: 92.7069 cm^3
• 极化性: 36.690315 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.62
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4