4-(1-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 695982
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(nnc(o1)CC)CN1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: CCc1nnc(o1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H33N5O3/c1-2-18-21-22-19(28-18)15-23-8-5-17(6-9-23)25-7-3-4-16(14-25)20(26)24-10-12-27-13-11-24/h16-17H,2-15H2,1H3
• InChIKey: LQKHKYMFXRMXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.167721
• LogD (pH = 7.4): -3.0060554
• Log P: -0.52941734
• 摩尔折射率: 108.29 cm^3
• 极化性: 41.307568 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.03
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5