2-(4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 683894
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(onc1C(C)C)C1N(C(=O)C2CCN(CC(=O)N)CC2)CCCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H29N5O3/c1-12(2)16-20-17(26-21-16)14-5-3-4-8-23(14)18(25)13-6-9-22(10-7-13)11-15(19)24/h12-14H,3-11H2,1-2H3,(H2,19,24)
• InChIKey: PGAAAZQRQOPLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-{4-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.593675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7035779
• LogD (pH = 7.4): 0.80494076
• Log P: 1.0291879
• 摩尔折射率: 98.1612 cm^3
• 极化性: 37.36797 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.17
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5