1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase编号: 655163
• 分子式: C16H14ClFN4OS
• 平均质量: 364.8249632
• 单一同位素质量: 364.05608799
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C16H14ClFN4OS/c17-14-13-11(18)2-1-3-12(13)24-15(14)16(23)21-6-4-10(5-7-21)22-8-19-20-9-22/h1-3,8-10H,4-7H2
• InChIKey: WVDSPNUZIJTIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC传统名: 1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-4-(1,2,4-triazol-4-yl)piperidine
• 别名: 1-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9808242
• LogD (pH = 7.4): 1.9810827
• Log P: 1.9810859
• 摩尔折射率: 92.6639 cm^3
• 极化性: 35.009525 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2