2-(4-methoxyphenoxy)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 664002
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)COc2ccc(cc2)OC)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H33N3O3/c1-20-6-3-4-8-24(20)27-16-14-26(15-17-27)21-7-5-13-28(18-21)25(29)19-31-23-11-9-22(30-2)10-12-23/h3-4,6,8-12,21H,5,7,13-19H2,1-2H3
• InChIKey: RLZOYMGDUSACEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxy)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methoxyphenoxy)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(4-methoxyphenoxy)acetyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.572258
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.421474
• LogD (pH = 7.4): 3.0972636
• Log P: 3.5121663
• 摩尔折射率: 123.5047 cm^3
• 极化性: 47.556374 Å^3
• 极化表面积: 45.25 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: 3.74
• LOG S: -3.33
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5