[3-(cyclopropylmethyl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-yl]methanol

• ChemBase编号: 623239
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(N2CC(CC3CC3)(CO)CCC2)onc1c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)c1onc(n1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C18H23N3O2/c22-13-18(11-14-7-8-14)9-4-10-21(12-18)17-19-16(20-23-17)15-5-2-1-3-6-15/h1-3,5-6,14,22H,4,7-13H2
• InChIKey: NVSWFTWCZRIAFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0699415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0669003
• LogD (pH = 7.4): 4.066901
• Log P: 4.066901
• 摩尔折射率: 100.7219 cm^3
• 极化性: 34.42339 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.83
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5