N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 782016
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(noc1CCC)CN(C(=O)C1CCN(c2ncccn2)CC1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1CCN(CC1)c1ncccn1)CC
• InChI: InChI=1S/C18H26N6O2/c1-3-6-16-21-15(22-26-16)13-23(4-2)17(25)14-7-11-24(12-8-14)18-19-9-5-10-20-18/h5,9-10,14H,3-4,6-8,11-13H2,1-2H3
• InChIKey: HQHUTUJDNIBWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.207719
• LogD (pH = 7.4): 2.209926
• Log P: 2.2099543
• 摩尔折射率: 100.251 cm^3
• 极化性: 36.926743 Å^3
• 极化表面积: 88.25 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: 0.64
• LOG S: -2.36
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7