[3-(3-methylbut-2-en-1-yl)-1-(3-methylpyrazin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 592794
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(c2nccnc2C)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccnc1C)CC=C(C)C
• InChI: InChI=1S/C16H25N3O/c1-13(2)5-7-16(12-20)6-4-10-19(11-16)15-14(3)17-8-9-18-15/h5,8-9,20H,4,6-7,10-12H2,1-3H3
• InChIKey: MVJMRARFXJDSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-(3-methylpyrazin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-(3-methylpyrazin-2-yl)piperidin-3-yl]methanol
• 别名: [3-(3-methyl-2-buten-1-yl)-1-(3-methyl-2-pyrazinyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8993025
• LogD (pH = 7.4): 1.8994844
• Log P: 1.8994868
• 摩尔折射率: 83.0658 cm^3
• 极化性: 31.345957 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.69
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4