2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine

• ChemBase编号: 533887
• 分子式: C15H28N6O
• 平均质量: 308.42242
• 单一同位素质量: 308.23245955
• SMILES: n1(c(nnc1C1CCN(CC1)CCN)CN1CCOCC1)C
• Canonical SMILES: NCCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C15H28N6O/c1-19-14(12-21-8-10-22-11-9-21)17-18-15(19)13-2-5-20(6-3-13)7-4-16/h13H,2-12,16H2,1H3
• InChIKey: KOSCWWDXFCEGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanamine
• 别名: (2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.210189
• LogD (pH = 7.4): -3.290929
• Log P: -1.2732303
• 摩尔折射率: 89.1867 cm^3
• 极化性: 33.86145 Å^3
• 极化表面积: 72.44 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: 1
• Log P: -0.51
• LOG S: -0.01
• 极化表面积: 72.44 Å^2
• 可自由旋转的化学键: 5