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

• ChemBase编号: 534529
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H29N3O2/c1-2-15-11-17(23-20-15)18(22)19-16-9-6-10-21(13-16)12-14-7-4-3-5-8-14/h11,14,16H,2-10,12-13H2,1H3,(H,19,22)
• InChIKey: NJLAHUIVTGAGGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29614606
• LogD (pH = 7.4): 1.394055
• Log P: 2.762507
• 摩尔折射率: 91.5463 cm^3
• 极化性: 34.929413 Å^3
• 极化表面积: 58.37 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: 3.94
• LOG S: -4.02
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4