1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 523265
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)Cn1cncn1
• InChI: InChI=1S/C17H19ClN4O2/c1-12-7-14(18)4-5-15(12)17(24)13-3-2-6-21(8-13)16(23)9-22-11-19-10-20-22/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3
• InChIKey: WCOGJZZBADXZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: (4-chloro-2-methylphenyl)[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.456032
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9334977
• LogD (pH = 7.4): 1.9336997
• Log P: 1.9337022
• 摩尔折射率: 103.7267 cm^3
• 极化性: 34.79645 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 2.82
• LOG S: -2.67
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4