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

• ChemBase编号: 454010
• 分子式: C19H24ClFN4O
• 平均质量: 378.8714632
• 单一同位素质量: 378.16226731
• SMILES: c1(ncc[nH]1)CCN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)CCc1ncc[nH]1
• InChI: InChI=1S/C19H24ClFN4O/c20-16-13-15(2-3-17(16)21)24-19(26)4-1-14-5-10-25(11-6-14)12-7-18-22-8-9-23-18/h2-3,8-9,13-14H,1,4-7,10-12H2,(H,22,23)(H,24,26)
• InChIKey: GVBCHUUUDPROKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.520948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.77255553
• LogD (pH = 7.4): 1.1912516
• Log P: 2.993681
• 摩尔折射率: 102.4384 cm^3
• 极化性: 38.65451 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7