1-[4-(morpholine-4-carbonyl)phenyl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 356133
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(cc(no1)CNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1noc(c1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H30N4O3/c31-26(30-14-16-32-17-15-30)21-6-8-24(9-7-21)29-12-10-22(11-13-29)27-19-23-18-25(33-28-23)20-4-2-1-3-5-20/h1-9,18,22,27H,10-17,19H2
• InChIKey: RPEHHUQWFIVVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-[(5-phenyl-3-isoxazolyl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.110333495
• LogD (pH = 7.4): 1.6101543
• Log P: 2.5422568
• 摩尔折射率: 129.1354 cm^3
• 极化性: 50.006058 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.95
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6