1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 399688
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c(noc1C1CCC1)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1noc(n1)C1CCC1)(C)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-19(15-8-3-2-4-9-15)11-10-17(23)22(13-19)12-16-20-18(24-21-16)14-6-5-7-14/h2-4,8-9,14H,5-7,10-13H2,1H3
• InChIKey: RTJMJQCCBBXTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4260073
• LogD (pH = 7.4): 3.4260073
• Log P: 3.4260073
• 摩尔折射率: 91.9006 cm^3
• 极化性: 34.961388 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: 2.98
• LOG S: -4.77
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4