1-[5-(2-chlorophenyl)furan-2-carbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 789860
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H19ClN4O2/c1-23-12-21-22-18(23)13-8-10-24(11-9-13)19(25)17-7-6-16(26-17)14-4-2-3-5-15(14)20/h2-7,12-13H,8-11H2,1H3
• InChIKey: ZNOYLNYXKLIIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[5-(2-chlorophenyl)-2-furoyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.040115
• LogD (pH = 7.4): 2.0402753
• Log P: 2.0402772
• 摩尔折射率: 101.4438 cm^3
• 极化性: 38.641933 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3