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

• ChemBase编号: 481616
• 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(CCn2c(ncc2)C)CCCC1)C(C)(C)C
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H31N5/c1-15-20-9-12-23(15)11-8-17-7-5-6-10-24(17)14-16-13-18(22-21-16)19(2,3)4/h9,12-13,17H,5-8,10-11,14H2,1-4H3,(H,21,22)
• InChIKey: BXAQUBPULRURCR-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-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-[2-(2-methyl-1H-imidazol-1-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): -0.22084081
• LogD (pH = 7.4): 2.0332856
• Log P: 2.7654405
• 摩尔折射率: 99.3681 cm^3
• 极化性: 38.04565 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