1-methyl-4-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)piperazine

• ChemBase编号: 776320
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(onc(c1)C)CN1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1onc(c1)C
• InChI: InChI=1S/C16H28N4O/c1-14-10-16(21-17-14)13-20-5-3-4-15(12-20)11-19-8-6-18(2)7-9-19/h10,15H,3-9,11-13H2,1-2H3
• InChIKey: YZZPVHDPRPTJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({1-[(3-methylisoxazol-5-yl)methyl]piperidin-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.599636
• LogD (pH = 7.4): -1.2871065
• Log P: 0.70664245
• 摩尔折射率: 86.7321 cm^3
• 极化性: 33.289192 Å^3
• 极化表面积: 35.75 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -0.3
• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 4