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

• ChemBase编号: 588063
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCc2nccnc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1nccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-17-21(11-9-18-5-2-1-3-6-18)10-4-14-24(16-21)20(26)8-7-19-15-22-12-13-23-19/h1-3,5-6,12-13,15,25H,4,7-11,14,16-17H2
• InChIKey: MPPGWANEXDVLEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.069901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4700485
• LogD (pH = 7.4): 1.4700533
• Log P: 1.4700533
• 摩尔折射率: 100.928 cm^3
• 极化性: 39.407482 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -3.71
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7