3-[1-(3-chloro-4-methylbenzoyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 629159
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2cc(c(cc2)C)Cl)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H23ClN4O2/c1-4-23-16(20-21(3)18(23)25)13-7-9-22(10-8-13)17(24)14-6-5-12(2)15(19)11-14/h5-6,11,13H,4,7-10H2,1-3H3
• InChIKey: ICJVNKOWTZWHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chloro-4-methylbenzoyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(3-chloro-4-methylbenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(3-chloro-4-methylbenzoyl)piperidin-4-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9294622
• LogD (pH = 7.4): 2.9294624
• Log P: 2.9294624
• 摩尔折射率: 98.2216 cm^3
• 极化性: 36.867844 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.26
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3