2-(cyclohexylmethyl)-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]morpholine

• ChemBase编号: 856326
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: c1(n(c(nc1)C)C)CN1CC(OCC1)CC1CCCCC1
• Canonical SMILES: Cn1c(cnc1C)CN1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C17H29N3O/c1-14-18-11-16(19(14)2)12-20-8-9-21-17(13-20)10-15-6-4-3-5-7-15/h11,15,17H,3-10,12-13H2,1-2H3
• InChIKey: QVKXDIQOIVXOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-[(2,3-dimethylimidazol-4-yl)methyl]morpholine
• 别名: 2-(cyclohexylmethyl)-4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7504924
• LogD (pH = 7.4): 2.2045083
• Log P: 2.3850794
• 摩尔折射率: 85.9381 cm^3
• 极化性: 33.524345 Å^3
• 极化表面积: 30.29 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: 3.17
• LOG S: -2.75
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4