N-[3-(1,3-oxazol-5-yl)phenyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 382140
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C20H23N5O2/c26-20(23-18-4-1-3-17(13-18)19-14-21-15-27-19)24-10-5-16(6-11-24)7-12-25-9-2-8-22-25/h1-4,8-9,13-16H,5-7,10-12H2,(H,23,26)
• InChIKey: IWHPPTJXCKQEOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.166349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8986968
• LogD (pH = 7.4): 1.8988364
• Log P: 1.8988389
• 摩尔折射率: 115.0346 cm^3
• 极化性: 39.917557 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.12
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5