1-cyclopropyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 560458
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(CC(C(=O)NCc2ccc(n3c(ncc3)C)cc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-21-10-11-23(14)17-5-2-15(3-6-17)12-22-20(26)16-4-9-19(25)24(13-16)18-7-8-18/h2-3,5-6,10-11,16,18H,4,7-9,12-13H2,1H3,(H,22,26)
• InChIKey: KTLQWJURWAQHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.506995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.008100436
• LogD (pH = 7.4): 0.82607
• Log P: 0.96028775
• 摩尔折射率: 108.7733 cm^3
• 极化性: 38.547977 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5