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

• ChemBase编号: 586826
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(nnc1C1CCN(C(=O)COC(C)C)CC1)CN1CCCCC1)C
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-15(2)26-14-18(25)24-11-7-16(8-12-24)19-21-20-17(22(19)3)13-23-9-5-4-6-10-23/h15-16H,4-14H2,1-3H3
• InChIKey: YLFCVEJKMYMXAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.811428
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99287415
• LogD (pH = 7.4): 0.29996246
• Log P: 0.4187759
• 摩尔折射率: 104.1964 cm^3
• 极化性: 39.46804 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6