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

• ChemBase编号: 730369
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(noc1CCNC(=O)CN1CC(c2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C22H25N5O2/c28-20(16-27-13-5-9-19(15-27)17-6-2-1-3-7-17)24-12-10-21-25-22(26-29-21)18-8-4-11-23-14-18/h1-4,6-8,11,14,19H,5,9-10,12-13,15-16H2,(H,24,28)
• InChIKey: RSTNTGQUDGQREM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37659824
• LogD (pH = 7.4): 2.0725088
• Log P: 2.5055702
• 摩尔折射率: 122.0095 cm^3
• 极化性: 42.917557 Å^3
• 极化表面积: 84.15 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: 3.54
• LOG S: -5.08
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7