4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 572696
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1C)CC1CCN(C(=O)Nc2cc(c3ocnc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H21N5O3/c1-13-21-18(23-27-13)9-14-5-7-24(8-6-14)19(25)22-16-4-2-3-15(10-16)17-11-20-12-26-17/h2-4,10-12,14H,5-9H2,1H3,(H,22,25)
• InChIKey: IPVDWGWMNWOBBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1663475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9568408
• LogD (pH = 7.4): 1.9568467
• Log P: 1.9568475
• 摩尔折射率: 101.1667 cm^3
• 极化性: 38.162792 Å^3
• 极化表面积: 97.29 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: 1
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4