N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 355774
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)ncn[nH]1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ncn[nH]1)Cl
• InChI: InChI=1S/C18H22ClN5O3/c1-27-15-6-5-13(19)9-14(15)22-16(25)7-4-12-3-2-8-24(10-12)18(26)17-20-11-21-23-17/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,22,25)(H,20,21,23)
• InChIKey: CTQJLKORATXBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 6.1654058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8486868
• LogD (pH = 7.4): 0.8243341
• Log P: 1.9313573
• 摩尔折射率: 104.2948 cm^3
• 极化性: 38.3797 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.03
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6