N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 794360
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(onc1CCNC(=O)CCC1CN(CCC1)C)C1CC1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H26N4O2/c1-20-10-2-3-12(11-20)4-7-15(21)17-9-8-14-18-16(22-19-14)13-5-6-13/h12-13H,2-11H2,1H3,(H,17,21)
• InChIKey: VPSPJDSCMHPDDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.345903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.819046
• LogD (pH = 7.4): -0.20007819
• Log P: 1.4963735
• 摩尔折射率: 85.4667 cm^3
• 极化性: 32.439804 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.76
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7