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

• ChemBase编号: 381078
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)CN1CCCCCC1)C
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C17H29N5O2/c1-20-15(12-21-8-4-2-3-5-9-21)18-19-17(20)14-6-10-22(11-7-14)16(24)13-23/h14,23H,2-13H2,1H3
• InChIKey: LURDEFBDOJKKHJ-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-hydroxyethan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.419362
• LogD (pH = 7.4): -0.83952725
• Log P: -0.55316496
• 摩尔折射率: 94.8788 cm^3
• 极化性: 35.723194 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.21
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4