1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 635211
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: n1c(noc1C1CCCC1)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C14H23N3O3/c18-10-14(19)6-3-7-17(9-14)8-12-15-13(20-16-12)11-4-1-2-5-11/h11,18-19H,1-10H2
• InChIKey: BPGDHXNTSBDCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.5750065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36825654
• LogD (pH = 7.4): 0.8069479
• Log P: 0.8167291
• 摩尔折射率: 75.4548 cm^3
• 极化性: 28.815872 Å^3
• 极化表面积: 82.62 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -0.75
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4