4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]-N-cyclohexylpiperidine-1-carboxamide

• ChemBase编号: 558676
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: o1c(nnc1C1CCC1)NC1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1nnc(o1)C1CCC1)NC1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c24-18(20-14-7-2-1-3-8-14)23-11-9-15(10-12-23)19-17-22-21-16(25-17)13-5-4-6-13/h13-15H,1-12H2,(H,19,22)(H,20,24)
• InChIKey: JBFHGIBYXDQNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]-N-cyclohexylpiperidine-1-carboxamide
• IUPAC传统名: 4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]-N-cyclohexylpiperidine-1-carboxamide
• 别名: 4-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]-N-cyclohexylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.3123455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.402241
• LogD (pH = 7.4): 1.4021943
• Log P: 1.4022448
• 摩尔折射率: 97.4015 cm^3
• 极化性: 36.165142 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.58
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4