1-cyclobutanecarbonyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 441125
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: n1oc(c(c1C)CCCNC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O3/c1-13-17(14(2)25-21-13)7-4-10-20-18(23)15-8-11-22(12-9-15)19(24)16-5-3-6-16/h15-16H,3-12H2,1-2H3,(H,20,23)
• InChIKey: YVQKFHCLVJGYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.386307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2843978
• LogD (pH = 7.4): 1.284452
• Log P: 1.2844527
• 摩尔折射率: 96.5121 cm^3
• 极化性: 36.60758 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6