1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 648127
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1c(C)noc1C)NCc1ccccn1
• InChI: InChI=1S/C20H26N4O3/c1-14-18(15(2)27-23-14)6-7-19(25)24-11-8-16(9-12-24)20(26)22-13-17-5-3-4-10-21-17/h3-5,10,16H,6-9,11-13H2,1-2H3,(H,22,26)
• InChIKey: QUZPBHAGSSSYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.803658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4515294
• LogD (pH = 7.4): 0.46933374
• Log P: 0.46956587
• 摩尔折射率: 101.7997 cm^3
• 极化性: 38.66201 Å^3
• 极化表面积: 88.33 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: 0.25
• LOG S: -2.12
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6