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

• ChemBase编号: 819589
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: n1c(noc1CN(C1CCN(c2ccc(C(=O)N3CC(CO)CCC3)cc2)CC1)C)c1ccccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C28H35N5O3/c1-31(19-26-29-27(30-36-26)22-7-3-2-4-8-22)24-13-16-32(17-14-24)25-11-9-23(10-12-25)28(35)33-15-5-6-21(18-33)20-34/h2-4,7-12,21,24,34H,5-6,13-20H2,1H3
• InChIKey: XJCRTJDJKLQFAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0446153
• LogD (pH = 7.4): 2.7858295
• Log P: 3.3415692
• 摩尔折射率: 153.2198 cm^3
• 极化性: 53.9064 Å^3
• 极化表面积: 85.94 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -5.21
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7