1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 572400
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(CC(=O)N2CC(CCc3ccccc3)(CO)CCC2)nonc1C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1nonc1C)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-15-17(21-25-20-15)12-18(24)22-11-5-9-19(13-22,14-23)10-8-16-6-3-2-4-7-16/h2-4,6-7,23H,5,8-14H2,1H3
• InChIKey: DQQKULFYNZYCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: [1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-(2-phenylethyl)-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): 1.6929793
• LogD (pH = 7.4): 1.6929793
• Log P: 1.6929793
• 摩尔折射率: 95.6547 cm^3
• 极化性: 36.25423 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.2
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6