[1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-ethylpiperidin-3-yl]methanol

• ChemBase编号: 443690
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CC)c(C2CC2)ocn1
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C15H22N2O3/c1-2-15(9-18)6-3-7-17(8-15)14(19)12-13(11-4-5-11)20-10-16-12/h10-11,18H,2-9H2,1H3
• InChIKey: WLMACCMDPYEOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-ethylpiperidin-3-yl]methanol
• IUPAC传统名: [1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-ethylpiperidin-3-yl]methanol
• 别名: {1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-3-ethyl-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9794479
• LogD (pH = 7.4): 0.9794479
• Log P: 0.9794479
• 摩尔折射率: 74.9977 cm^3
• 极化性: 28.538954 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.75
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4