1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 688489
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: c1([nH]nc(c1)CN1C(CCc2n(ccn2)C)CCCC1)C(C)(C)C
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H31N5/c1-19(2,3)17-13-15(21-22-17)14-24-11-6-5-7-16(24)8-9-18-20-10-12-23(18)4/h10,12-13,16H,5-9,11,14H2,1-4H3,(H,21,22)
• InChIKey: CCBZCCJFZOZWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.914945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14631599
• LogD (pH = 7.4): 2.39449
• Log P: 3.1040087
• 摩尔折射率: 99.367 cm^3
• 极化性: 38.045307 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.69
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6