N-(3-chloro-4-fluorophenyl)-3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 788882
• 分子式: C18H23ClFN5O
• 平均质量: 379.8595232
• 单一同位素质量: 379.15751628
• SMILES: n1c([nH]nc1C)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C18H23ClFN5O/c1-12-21-17(24-23-12)11-25-8-6-13(7-9-25)2-5-18(26)22-14-3-4-16(20)15(19)10-14/h3-4,10,13H,2,5-9,11H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: AJTQJLQURTXTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 8.545214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6300527
• LogD (pH = 7.4): 2.949982
• Log P: 2.971724
• 摩尔折射率: 102.2701 cm^3
• 极化性: 37.79683 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.37
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6