2-cyclopentyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 562009
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c(noc1C)C1CCN(C(=O)C(c2ccccc2)C2CCCC2)CC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C21H27N3O2/c1-15-22-20(23-26-15)18-11-13-24(14-12-18)21(25)19(17-9-5-6-10-17)16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-14H2,1H3
• InChIKey: KSAHPVLWUUPHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-phenylethanone
• 别名: 1-[cyclopentyl(phenyl)acetyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.691894
• LogD (pH = 7.4): 3.6918948
• Log P: 3.6918948
• 摩尔折射率: 101.5825 cm^3
• 极化性: 38.640892 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 3.33
• LOG S: -4.62
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4