2-(cyclohexylmethyl)-4-(1H-imidazol-4-ylmethyl)morpholine

• ChemBase编号: 835174
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1c(c[nH]c1)CN1CC(OCC1)CC1CCCCC1
• Canonical SMILES: C1CCC(CC1)CC1OCCN(C1)Cc1nc[nH]c1
• InChI: InChI=1S/C15H25N3O/c1-2-4-13(5-3-1)8-15-11-18(6-7-19-15)10-14-9-16-12-17-14/h9,12-13,15H,1-8,10-11H2,(H,16,17)
• InChIKey: BLLCMMGSAIUQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-(1H-imidazol-4-ylmethyl)morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-(1H-imidazol-4-ylmethyl)morpholine
• 别名: 2-(cyclohexylmethyl)-4-(1H-imidazol-4-ylmethyl)morpholine

理论计算性质

JChem

• Acid pKa: 12.908603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3032134
• LogD (pH = 7.4): 2.156538
• Log P: 2.1998093
• 摩尔折射率: 76.201 cm^3
• 极化性: 29.998653 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.22
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4