1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 823354
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CCC(=O)N1CCC(Cn2cncc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(25-11-8-16(9-12-25)14-24-13-10-21-15-24)7-6-18-22-20(23-27-18)17-4-2-1-3-5-17/h1-5,10,13,15-16H,6-9,11-12,14H2
• InChIKey: DCDOOLAYXXWHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.487304
• LogD (pH = 7.4): 2.0617962
• Log P: 2.1375816
• 摩尔折射率: 113.2253 cm^3
• 极化性: 39.100765 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.95
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6