N-[2-(2-methoxyphenyl)ethyl]-2-(4-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 689471
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(NCc2nocc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1ccon1
• InChI: InChI=1S/C26H32N4O3/c1-32-25-5-3-2-4-21(25)10-14-27-26(31)18-20-6-8-24(9-7-20)30-15-11-22(12-16-30)28-19-23-13-17-33-29-23/h2-9,13,17,22,28H,10-12,14-16,18-19H2,1H3,(H,27,31)
• InChIKey: DWQFATUHDLUGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37648845
• LogD (pH = 7.4): 2.1196096
• Log P: 2.805483
• 摩尔折射率: 130.0327 cm^3
• 极化性: 49.571365 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -5.22
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 9