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

• ChemBase编号: 563034
• 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)COCC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C19H33N5O2/c1-3-26-15-18(25)24-12-8-16(9-13-24)19-21-20-17(22(19)2)14-23-10-6-4-5-7-11-23/h16H,3-15H2,1-2H3
• InChIKey: WBBJYLQEYTVPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethanone
• 别名: 1-({5-[1-(ethoxyacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

JChem

• Acid pKa: 19.82413
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4194276
• LogD (pH = 7.4): 0.16040748
• Log P: 0.4467695
• 摩尔折射率: 104.3786 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: 1.83
• LOG S: -3.41
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6