4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 762276
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: o1c(nnc1C(C)(C)C)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1nnc(o1)C(C)(C)C)Nc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-18(2,3)15-21-22-16(25-15)19-14-9-11-23(12-10-14)17(24)20-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,22)(H,20,24)
• InChIKey: TWNXILPQSAIZQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.286223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.195713
• LogD (pH = 7.4): 2.1956606
• Log P: 2.1957142
• 摩尔折射率: 99.6479 cm^3
• 极化性: 36.131115 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: 2.0
• LOG S: -4.21
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4