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

• ChemBase编号: 701999
• 分子式: C20H33N5O4
• 平均质量: 407.50712
• 单一同位素质量: 407.25325456
• SMILES: n1c(onc1CC)CN(C(=O)C1CN(C(=O)CC1)CCCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)Cc1onc(n1)CC
• InChI: InChI=1S/C20H33N5O4/c1-3-17-21-18(29-22-17)15-24(4-2)20(27)16-6-7-19(26)25(14-16)9-5-8-23-10-12-28-13-11-23/h16H,3-15H2,1-2H3
• InChIKey: WXRWBSRNIOZBOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2287303
• LogD (pH = 7.4): 0.06689283
• Log P: 0.18634422
• 摩尔折射率: 109.9717 cm^3
• 极化性: 41.759735 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.12
• LOG S: 0.93
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 7