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

• ChemBase编号: 680283
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)COC)CC1)CN1CCCCCC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C18H31N5O2/c1-21-16(13-22-9-5-3-4-6-10-22)19-20-18(21)15-7-11-23(12-8-15)17(24)14-25-2/h15H,3-14H2,1-2H3
• InChIKey: ZICKNNCPDXHXDW-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-methoxyethan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxyethanone
• 别名: 1-({5-[1-(methoxyacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane

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): -1.7762356
• LogD (pH = 7.4): -0.19640048
• Log P: 0.089961566
• 摩尔折射率: 99.63 cm^3
• 极化性: 37.630653 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: 1.3
• LOG S: -2.86
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5