4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}morpholine

• ChemBase编号: 424467
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N2CCOCC2)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C16H24N8O2/c1-21-14(10-24-12-17-11-18-24)19-20-15(21)13-2-4-22(5-3-13)16(25)23-6-8-26-9-7-23/h11-13H,2-10H2,1H3
• InChIKey: HZHHOYPTTJMRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}morpholine
• IUPAC传统名: 4-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}morpholine
• 别名: 4-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6115028
• LogD (pH = 7.4): -1.6111335
• Log P: -1.6111288
• 摩尔折射率: 108.1256 cm^3
• 极化性: 35.41897 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.37
• LOG S: -1.97
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 3