{3-ethyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 704832
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: N1(CC(CO)(CCC1)CC)Cc1ncc(nc1)C
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1cnc(cn1)C
• InChI: InChI=1S/C14H23N3O/c1-3-14(11-18)5-4-6-17(10-14)9-13-8-15-12(2)7-16-13/h7-8,18H,3-6,9-11H2,1-2H3
• InChIKey: NJRDUZRICFJCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-ethyl-1-[(5-methyl-2-pyrazinyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0717325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2384633
• LogD (pH = 7.4): 0.24248698
• Log P: 0.4492771
• 摩尔折射率: 71.7436 cm^3
• 极化性: 28.287304 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.5
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4