1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 368065
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(onc(c1)C)C1N(C(=O)CCCN2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)CCCN1CCCCC1
• InChI: InChI=1S/C17H27N3O2/c1-14-13-16(22-18-14)15-7-5-12-20(15)17(21)8-6-11-19-9-3-2-4-10-19/h13,15H,2-12H2,1H3
• InChIKey: FEZJBVPTEPHDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 1-{4-[2-(3-methyl-5-isoxazolyl)-1-pyrrolidinyl]-4-oxobutyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0623963
• LogD (pH = 7.4): -0.69173163
• Log P: 1.2905567
• 摩尔折射率: 87.0195 cm^3
• 极化性: 33.29258 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.69
• LOG S: -2.87
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5