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

• ChemBase编号: 703382
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1(c(nnc1C1CCN(CC(=O)N(CC)CC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCN(C(=O)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)CC
• InChI: InChI=1S/C19H34N6O2/c1-4-25(5-2)18(26)15-23-8-6-16(7-9-23)19-21-20-17(22(19)3)14-24-10-12-27-13-11-24/h16H,4-15H2,1-3H3
• InChIKey: FWQYPZZWZBTUOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6500947
• LogD (pH = 7.4): -0.96695745
• Log P: -0.64423776
• 摩尔折射率: 108.4343 cm^3
• 极化性: 40.921078 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.31
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 7