N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 819804
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-14(2)18-11-16(22-25-18)19(24)21-13-17(15-7-6-8-20-12-15)23-9-4-3-5-10-23/h6-8,11-12,14,17H,3-5,9-10,13H2,1-2H3,(H,21,24)
• InChIKey: JLAGXAJWLDIEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-isopropyl-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3785925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45411885
• LogD (pH = 7.4): 2.034155
• Log P: 2.3205929
• 摩尔折射率: 97.5354 cm^3
• 极化性: 36.985588 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.06
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6