1-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)-4-phenylpiperazine

• ChemBase编号: 531075
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(C2CN(Cc3cc(c(cc3)OC)COC)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-29-20-22-17-21(10-11-25(22)30-2)18-26-12-6-9-24(19-26)28-15-13-27(14-16-28)23-7-4-3-5-8-23/h3-5,7-8,10-11,17,24H,6,9,12-16,18-20H2,1-2H3
• InChIKey: YXPAOVPHNNTSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)-4-phenylpiperazine
• IUPAC传统名: 1-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)-4-phenylpiperazine
• 别名: 1-{1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59117264
• LogD (pH = 7.4): 2.3473413
• Log P: 3.855197
• 摩尔折射率: 124.4099 cm^3
• 极化性: 47.98109 Å^3
• 极化表面积: 28.18 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: 3.61
• LOG S: -3.09
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 5