1-[2-(4-chlorophenyl)ethyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 578855
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: N1(C(=O)CCC(C(=O)NCc2nnc(o2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1nnc(o1)C
• InChI: InChI=1S/C18H21ClN4O3/c1-12-21-22-16(26-12)10-20-18(25)14-4-7-17(24)23(11-14)9-8-13-2-5-15(19)6-3-13/h2-3,5-6,14H,4,7-11H2,1H3,(H,20,25)
• InChIKey: VJXRSNYYVDERBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.249276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40334368
• LogD (pH = 7.4): 0.40333843
• Log P: 0.4033439
• 摩尔折射率: 98.0387 cm^3
• 极化性: 37.010452 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 0.09
• LOG S: -3.35
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6