N-[1-(oxan-4-yl)piperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 525122
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(noc1CCC(=O)NC1CCN(CC1)C1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCN(CC1)C1CCOCC1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O3/c26-19(6-7-20-23-21(24-28-20)16-4-2-1-3-5-16)22-17-8-12-25(13-9-17)18-10-14-27-15-11-18/h1-5,17-18H,6-15H2,(H,22,26)
• InChIKey: NOZMEACJDGRSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(oxan-4-yl)piperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(oxan-4-yl)piperidin-4-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.388988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8962975
• LogD (pH = 7.4): -0.422963
• Log P: 1.5442826
• 摩尔折射率: 118.0647 cm^3
• 极化性: 41.628307 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: 3.77
• LOG S: -5.22
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6