1-(morpholin-4-yl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 392118
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(noc1CN1CCC(CCC(=O)N2CCOCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O3/c26-20(25-12-14-27-15-13-25)7-6-17-8-10-24(11-9-17)16-19-22-21(23-28-19)18-4-2-1-3-5-18/h1-5,17H,6-16H2
• InChIKey: LEJXHZJFYZIJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propan-1-one
• 别名: 4-(3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11645782
• LogD (pH = 7.4): 1.827518
• Log P: 2.3037612
• 摩尔折射率: 118.203 cm^3
• 极化性: 41.62754 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 1.63
• LOG S: -1.64
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6