3-(1-methyl-1H-imidazole-2-carbonyl)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine

• ChemBase编号: 592883
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H23N5O3/c1-25-11-9-22-20(25)19(27)15-6-5-10-26(13-15)21(28)18-12-16(23-24-18)14-29-17-7-3-2-4-8-17/h2-4,7-9,11-12,15H,5-6,10,13-14H2,1H3,(H,23,24)
• InChIKey: YDBKYDXTABKRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 10.083376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8978803
• LogD (pH = 7.4): 1.9129978
• Log P: 1.9140836
• 摩尔折射率: 108.5722 cm^3
• 极化性: 40.67233 Å^3
• 极化表面积: 93.11 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.64
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6