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

• ChemBase编号: 625963
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)N1CCC(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C27H37N3O3/c1-3-24-26(20(2)33-28-24)27(32)30-17-11-21(12-18-30)9-10-25(31)29-15-13-23(14-16-29)19-22-7-5-4-6-8-22/h4-8,21,23H,3,9-19H2,1-2H3
• InChIKey: AKBATRXJKXKAQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperidin-1-yl)-3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperidin-1-yl)-3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 4-benzyl-1-(3-{1-[(3-ethyl-5-methyl-4-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): 3.7296917
• LogD (pH = 7.4): 3.7296991
• Log P: 3.7296991
• 摩尔折射率: 131.3001 cm^3
• 极化性: 49.570473 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -5.52
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6