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

• ChemBase编号: 360524
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(CC(=O)N2CC(CO)(CCOc3ccccc3)CCC2)nonc1C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1nonc1C)CCOc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-15-17(21-26-20-15)12-18(24)22-10-5-8-19(13-22,14-23)9-11-25-16-6-3-2-4-7-16/h2-4,6-7,23H,5,8-14H2,1H3
• InChIKey: UYVGABODACAIFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenoxyethyl)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-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0120797
• LogD (pH = 7.4): 1.0120797
• Log P: 1.0120797
• 摩尔折射率: 97.1473 cm^3
• 极化性: 37.032494 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.95
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7