1-(4-benzylpiperidin-1-yl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 486594
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(noc(c1)C)C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C25H33N3O3/c1-19-17-23(26-31-19)25(30)28-15-9-20(10-16-28)7-8-24(29)27-13-11-22(12-14-27)18-21-5-3-2-4-6-21/h2-6,17,20,22H,7-16,18H2,1H3
• InChIKey: DUKCGVUPLBINCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperidin-1-yl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperidin-1-yl)-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 4-benzyl-1-(3-{1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}propanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.283643
• LogD (pH = 7.4): 3.2836435
• Log P: 3.2836435
• 摩尔折射率: 121.7097 cm^3
• 极化性: 45.97436 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -5.11
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6