N-[(4-fluorophenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 478666
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C19H25FN4O/c1-14(2)24-12-9-21-18(24)16-7-10-23(11-8-16)19(25)22-13-15-3-5-17(20)6-4-15/h3-6,9,12,14,16H,7-8,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: GWPOMDBGFLVLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-4-(1-isopropylimidazol-2-yl)piperidine-1-carboxamide
• 别名: N-(4-fluorobenzyl)-4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.481071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7767936
• LogD (pH = 7.4): 2.41666
• Log P: 2.4457252
• 摩尔折射率: 95.9175 cm^3
• 极化性: 36.34968 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4