N-(4-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide

• ChemBase编号: 353358
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCc2nocc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1nocc1)CCCCc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c31-26(9-5-4-8-21-6-2-1-3-7-21)28-23-10-12-25(13-11-23)30-17-14-22(15-18-30)27-20-24-16-19-32-29-24/h1-3,6-7,10-13,16,19,22,27H,4-5,8-9,14-15,17-18,20H2,(H,28,31)
• InChIKey: QOFURXQHNAWQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• IUPAC传统名: N-(4-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• 别名: N-(4-{4-[(3-isoxazolylmethyl)amino]-1-piperidinyl}phenyl)-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.799844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8771036
• LogD (pH = 7.4): 3.6155405
• Log P: 4.3012943
• 摩尔折射率: 129.5633 cm^3
• 极化性: 48.813656 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.69
• LOG S: -6.16
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 10