N-[2-(morpholin-4-yl)ethyl]-4-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 717981
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(cc(no1)CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1noc(c1)c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C28H35N5O3/c34-28(29-12-15-32-16-18-35-19-17-32)23-6-8-26(9-7-23)33-13-10-24(11-14-33)30-21-25-20-27(36-31-25)22-4-2-1-3-5-22/h1-9,20,24,30H,10-19,21H2,(H,29,34)
• InChIKey: YFDPKTGFNQGOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-(4-{[(5-phenyl-3-isoxazolyl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0057604
• LogD (pH = 7.4): 1.384266
• Log P: 2.3372252
• 摩尔折射率: 142.2578 cm^3
• 极化性: 55.218628 Å^3
• 极化表面积: 82.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.72
• 极化表面积: 82.87 Å^2
• 可自由旋转的化学键: 9