N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 622244
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(onc1CNC(=O)CN1CCC(CC1)c1ccccc1)C1OCCC1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C20H26N4O3/c25-19(21-13-18-22-20(27-23-18)17-7-4-12-26-17)14-24-10-8-16(9-11-24)15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,21,25)
• InChIKey: VWAMGRVWVQQRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: 2-(4-phenyl-1-piperidinyl)-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.642772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19297501
• LogD (pH = 7.4): 1.7168843
• Log P: 1.952463
• 摩尔折射率: 102.497 cm^3
• 极化性: 39.03826 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.15
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6