2-(3-hydroxypiperidin-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 412469
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(noc1CN(C(=O)CN1CC(O)CCC1)C)c1ncccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H21N5O3/c1-20(15(23)11-21-8-4-5-12(22)9-21)10-14-18-16(19-24-14)13-6-2-3-7-17-13/h2-3,6-7,12,22H,4-5,8-11H2,1H3
• InChIKey: JLWLCQWCHFVLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(3-hydroxy-1-piperidinyl)-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0709088
• LogD (pH = 7.4): 0.22755706
• Log P: 0.34796807
• 摩尔折射率: 98.6297 cm^3
• 极化性: 34.065216 Å^3
• 极化表面积: 95.59 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: 7
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.13
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5