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

• ChemBase编号: 472056
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: c1(noc(c1)C)C(=O)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N4O4/c1-15-13-18(21-28-15)20(26)22-7-4-17(5-8-22)24-6-2-3-16(14-24)19(25)23-9-11-27-12-10-23/h13,16-17H,2-12,14H2,1H3
• InChIKey: LSAPNBHGFABTLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.449536
• LogD (pH = 7.4): -2.0686684
• Log P: -0.10107141
• 摩尔折射率: 105.5186 cm^3
• 极化性: 39.856434 Å^3
• 极化表面积: 79.12 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: -0.65
• LOG S: -2.8
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 3