1-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-2-(pyrazin-2-yl)ethan-1-one

• ChemBase编号: 621738
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCC(N2CC(CO)CCC2)CC1)Cc1nccnc1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)Cc1cnccn1
• InChI: InChI=1S/C17H26N4O2/c22-13-14-2-1-7-21(12-14)16-3-8-20(9-4-16)17(23)10-15-11-18-5-6-19-15/h5-6,11,14,16,22H,1-4,7-10,12-13H2
• InChIKey: FCRWLHKYBJGYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-2-(pyrazin-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-2-(pyrazin-2-yl)ethanone
• 别名: [1'-(pyrazin-2-ylacetyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.328339
• LogD (pH = 7.4): -3.020034
• Log P: -0.9510677
• 摩尔折射率: 88.19 cm^3
• 极化性: 34.37903 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.25
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4