1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 780519
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(=O)CCc2nccnc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C15H23N3O2/c1-2-15(12-19)6-3-9-18(11-15)14(20)5-4-13-10-16-7-8-17-13/h7-8,10,19H,2-6,9,11-12H2,1H3
• InChIKey: HPXMCOSJTYBFTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: {3-ethyl-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0709305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10832411
• LogD (pH = 7.4): -0.10831936
• Log P: -0.10831929
• 摩尔折射率: 76.232 cm^3
• 极化性: 29.898283 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.8
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5