1-{1-[6-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 671727
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(N2CCC(C(CC(C)C)O)CC2)cncc1N(C)C
• Canonical SMILES: CC(CC(C1CCN(CC1)c1cncc(n1)N(C)C)O)C
• InChI: InChI=1S/C16H28N4O/c1-12(2)9-14(21)13-5-7-20(8-6-13)16-11-17-10-15(18-16)19(3)4/h10-14,21H,5-9H2,1-4H3
• InChIKey: IOJSPMHRCNLAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[6-(dimethylamino)pyrazin-2-yl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-{1-[6-(dimethylamino)-2-pyrazinyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.389146
• LogD (pH = 7.4): 2.39221
• Log P: 2.3922493
• 摩尔折射率: 87.8631 cm^3
• 极化性: 32.80284 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.15
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5