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

• ChemBase编号: 600484
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)COC)CC1)CN1CCCCC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C17H29N5O2/c1-20-15(12-21-8-4-3-5-9-21)18-19-17(20)14-6-10-22(11-7-14)16(23)13-24-2/h14H,3-13H2,1-2H3
• InChIKey: WDMDPAUTJJCFQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836794
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7662572
• LogD (pH = 7.4): -0.4734205
• Log P: -0.3546071
• 摩尔折射率: 95.029 cm^3
• 极化性: 35.794117 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.27
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5