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

• ChemBase编号: 459891
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(onc1CCC(C)C)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCC(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H30N4O3/c1-14(2)3-4-16-19-17(25-20-16)13-21-7-5-15(6-8-21)18(23)22-9-11-24-12-10-22/h14-15H,3-13H2,1-2H3
• InChIKey: JBIBOPQPFVMANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-[(1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3448966
• LogD (pH = 7.4): 1.5525267
• Log P: 1.6460531
• 摩尔折射率: 96.6177 cm^3
• 极化性: 36.827633 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -0.86
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5