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

• ChemBase编号: 859780
• 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)CCOC)CC1)CN1CCCCCC1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C19H33N5O2/c1-22-17(15-23-10-5-3-4-6-11-23)20-21-19(22)16-7-12-24(13-8-16)18(25)9-14-26-2/h16H,3-15H2,1-2H3
• InChIKey: TZFOUUDUDIJLTJ-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}-3-methoxypropan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypropan-1-one
• 别名: 1-({5-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.11
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.539223
• LogD (pH = 7.4): 0.04061226
• Log P: 0.3269743
• 摩尔折射率: 104.3294 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
• 质子受体: 5