2-ethyl-4-({1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)morpholine

• ChemBase编号: 332088
• 分子式: C20H36N6O
• 平均质量: 376.53944
• 单一同位素质量: 376.2950598
• SMILES: n1n(cc(n1)CN1CC(OCC1)CC)C1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CCC1OCCN(C1)Cc1nnn(c1)C1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H36N6O/c1-3-20-16-24(12-13-27-20)14-17-15-26(22-21-17)19-6-10-25(11-7-19)18-4-8-23(2)9-5-18/h15,18-20H,3-14,16H2,1-2H3
• InChIKey: JVYOQYFWOSXKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)morpholine
• IUPAC传统名: 2-ethyl-4-({1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)morpholine
• 别名: 4-{4-[(2-ethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}-1'-methyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.5315146
• LogD (pH = 7.4): -1.8294882
• Log P: 0.8173079
• 摩尔折射率: 120.2584 cm^3
• 极化性: 42.409508 Å^3
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.05
• LOG S: -0.9
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 7