N,N-dimethyl-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 408166
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(onc1CN1CCOCC1)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)CN1CCOCC1)N(C)C
• InChI: InChI=1S/C15H25N5O3/c1-18(2)15(21)20-5-3-4-12(10-20)14-16-13(17-23-14)11-19-6-8-22-9-7-19/h12H,3-11H2,1-2H3
• InChIKey: FYDQAKDYYAQBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1813328
• LogD (pH = 7.4): 0.1951168
• Log P: 0.19529541
• 摩尔折射率: 86.5563 cm^3
• 极化性: 32.56193 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.05
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 3