1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 841843
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(onc1C)CC1CCN(C(=O)CC2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C19H32N4O2/c1-3-8-22-9-4-17(5-10-22)14-19(24)23-11-6-16(7-12-23)13-18-20-15(2)21-25-18/h16-17H,3-14H2,1-2H3
• InChIKey: HHOVUQFFKMYANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(1-propyl-4-piperidinyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5311217
• LogD (pH = 7.4): -0.044619665
• Log P: 1.9010973
• 摩尔折射率: 99.8858 cm^3
• 极化性: 37.873436 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.43
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6