2-amino-1-(4-{4-[(3-ethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 498454
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1n(cc(n1)CN1C(COCC1)CC)C1CCN(C(=O)CN)CC1
• Canonical SMILES: CCC1COCCN1Cc1nnn(c1)C1CCN(CC1)C(=O)CN
• InChI: InChI=1S/C16H28N6O2/c1-2-14-12-24-8-7-21(14)10-13-11-22(19-18-13)15-3-5-20(6-4-15)16(23)9-17/h11,14-15H,2-10,12,17H2,1H3
• InChIKey: XFSZCQBKDWQMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(4-{4-[(3-ethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-amino-1-(4-{4-[(3-ethylmorpholin-4-yl)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)ethanone
• 别名: 2-(4-{4-[(3-ethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7183783
• LogD (pH = 7.4): -1.7165926
• Log P: -0.9067337
• 摩尔折射率: 102.4382 cm^3
• 极化性: 35.561985 Å^3
• 极化表面积: 89.51 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: -1.32
• LOG S: -1.84
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 5