N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 458798
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1c(noc1CCC(=O)NC1CN(CC2CCCCC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H32N4O2/c28-21(13-14-22-25-23(26-29-22)19-10-5-2-6-11-19)24-20-12-7-15-27(17-20)16-18-8-3-1-4-9-18/h2,5-6,10-11,18,20H,1,3-4,7-9,12-17H2,(H,24,28)
• InChIKey: NFLQFRQUJBORED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.511416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6238548
• LogD (pH = 7.4): 2.1243167
• Log P: 4.046718
• 摩尔折射率: 125.1134 cm^3
• 极化性: 44.614777 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.69
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7