N-methyl-6-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 824361
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C20H27N5O3/c1-14(2)19-22-17(23-28-19)13-24(3)20(27)15-7-8-18(26)25(12-15)11-9-16-6-4-5-10-21-16/h4-6,10,14-15H,7-9,11-13H2,1-3H3
• InChIKey: ZSXBCKKOHLAECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3896176
• LogD (pH = 7.4): 1.4332671
• Log P: 1.4338549
• 摩尔折射率: 104.4715 cm^3
• 极化性: 39.726532 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.07
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6