4-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 632611
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(ccn1)C)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: Cn1ccnc1CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C15H26N4O/c1-17-7-5-16-15(17)13-19-6-3-2-4-14(19)12-18-8-10-20-11-9-18/h5,7,14H,2-4,6,8-13H2,1H3
• InChIKey: NHEHYFMPDGGDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(1-methylimidazol-2-yl)methyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[(1-methyl-1H-imidazol-2-yl)methyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7007738
• LogD (pH = 7.4): 0.21754399
• Log P: 0.80329233
• 摩尔折射率: 80.685 cm^3
• 极化性: 31.444933 Å^3
• 极化表面积: 33.53 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: 0.64
• LOG S: -0.77
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4