{1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}(phenyl)methanol

• ChemBase编号: 455746
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(noc1CN1CCC(C(c2ccccc2)O)CC1)C1CC1
• Canonical SMILES: OC(c1ccccc1)C1CCN(CC1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C18H23N3O2/c22-17(13-4-2-1-3-5-13)14-8-10-21(11-9-14)12-16-19-18(20-23-16)15-6-7-15/h1-5,14-15,17,22H,6-12H2
• InChIKey: OUTPHGSOLSOUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}(phenyl)methanol
• IUPAC传统名: {1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}(phenyl)methanol
• 别名: {1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.222584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4025881
• LogD (pH = 7.4): 2.587518
• Log P: 2.675387
• 摩尔折射率: 89.3925 cm^3
• 极化性: 34.050037 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.0
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5