3-(1-methyl-1H-imidazole-2-carbonyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 624598
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)C2CN(Cc3c(Cn4nccc4)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)C1CCCN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-24-13-10-22-21(24)20(27)19-8-4-11-25(15-19)14-17-6-2-3-7-18(17)16-26-12-5-9-23-26/h2-3,5-7,9-10,12-13,19H,4,8,11,14-16H2,1H3
• InChIKey: FYFXDLNMXQJJMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.794357
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.090453945
• LogD (pH = 7.4): 1.689313
• Log P: 2.5329838
• 摩尔折射率: 117.4904 cm^3
• 极化性: 40.407536 Å^3
• 极化表面积: 55.95 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.14
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6