N-(3-carbamoyl-4-fluorophenyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 715613
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: C(=O)(N1CCC(Cn2c(ncc2)C)CC1)Nc1cc(C(=O)N)c(cc1)F
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C18H22FN5O2/c1-12-21-6-9-24(12)11-13-4-7-23(8-5-13)18(26)22-14-2-3-16(19)15(10-14)17(20)25/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: NJGAATCNJTZFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-fluorophenyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-fluorophenyl)-4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-fluorophenyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.428674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19580011
• LogD (pH = 7.4): 0.5725672
• Log P: 0.816859
• 摩尔折射率: 97.3171 cm^3
• 极化性: 35.49005 Å^3
• 极化表面积: 93.25 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: 3
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4