1-{4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 553912
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: n1n(cc(n1)c1cc(Cl)ccc1)C1CCN(C(=O)Cn2cncc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)C1CCN(CC1)C(=O)Cn1cncc1
• InChI: InChI=1S/C18H19ClN6O/c19-15-3-1-2-14(10-15)17-11-25(22-21-17)16-4-7-24(8-5-16)18(26)12-23-9-6-20-13-23/h1-3,6,9-11,13,16H,4-5,7-8,12H2
• InChIKey: NILTYCVDKDYBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(imidazol-1-yl)ethanone
• 别名: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(1H-imidazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1670206
• LogD (pH = 7.4): 1.631455
• Log P: 1.6908318
• 摩尔折射率: 109.9601 cm^3
• 极化性: 38.862236 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4