1-(3,6-dimethylpyrazin-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 426690
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(c2nc(cnc2C)C)CC(CC1)(CN1CCCCC1)O
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(C1)(O)CN1CCCCC1)C
• InChI: InChI=1S/C16H26N4O/c1-13-10-17-14(2)15(18-13)20-9-6-16(21,12-20)11-19-7-4-3-5-8-19/h10,21H,3-9,11-12H2,1-2H3
• InChIKey: HZTPGULOEUNWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethylpyrazin-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(3,6-dimethylpyrazin-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-(3,6-dimethylpyrazin-2-yl)-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.984538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7201445
• LogD (pH = 7.4): -1.2086866
• Log P: 0.5540219
• 摩尔折射率: 84.5789 cm^3
• 极化性: 32.30895 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.71
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3