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

• ChemBase编号: 389161
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)COCCC)CCC1)C
• Canonical SMILES: CCCOCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H33N5O2/c1-3-12-26-15-18(25)24-11-7-8-16(13-24)19-21-20-17(22(19)2)14-23-9-5-4-6-10-23/h16H,3-15H2,1-2H3
• InChIKey: LVGGRZPXPQZJOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.817408
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7298683
• LogD (pH = 7.4): 0.5621057
• Log P: 0.6806307
• 摩尔折射率: 104.1476 cm^3
• 极化性: 39.46796 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.42
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7