N-(3-chloro-4-fluorophenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide

• ChemBase编号: 529907
• 分子式: C18H23ClFN5O
• 平均质量: 379.8595232
• 单一同位素质量: 379.15751628
• SMILES: n1(cnnc1)CCN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)CCn1cnnc1
• InChI: InChI=1S/C18H23ClFN5O/c19-16-11-15(2-3-17(16)20)23-18(26)4-1-14-5-7-24(8-6-14)9-10-25-12-21-22-13-25/h2-3,11-14H,1,4-10H2,(H,23,26)
• InChIKey: UXDJRIOXEQBBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.17074
• LogD (pH = 7.4): 0.4285543
• Log P: 2.023974
• 摩尔折射率: 103.0013 cm^3
• 极化性: 37.806152 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7