1-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 664633
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(CC(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)nonc1C
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C19H31N5O3/c1-13(2)20-19(26)15-4-8-23(9-5-15)16-6-10-24(11-7-16)18(25)12-17-14(3)21-27-22-17/h13,15-16H,4-12H2,1-3H3,(H,20,26)
• InChIKey: SXYPEIFCJCIXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6619847
• LogD (pH = 7.4): -2.2051697
• Log P: -0.3524974
• 摩尔折射率: 103.2906 cm^3
• 极化性: 39.205555 Å^3
• 极化表面积: 91.57 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: 0.2
• LOG S: -2.02
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4