1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 461791
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: N1(C2CN(Cc3c(ccc(c3)OC)F)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C24H32FN3O2/c1-29-22-7-5-20(6-8-22)27-12-14-28(15-13-27)21-4-3-11-26(18-21)17-19-16-23(30-2)9-10-24(19)25/h5-10,16,21H,3-4,11-15,17-18H2,1-2H3
• InChIKey: YBDINVRDPHKWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-[1-(2-fluoro-5-methoxybenzyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0567597
• LogD (pH = 7.4): 2.855608
• Log P: 3.9644508
• 摩尔折射率: 119.5224 cm^3
• 极化性: 45.75334 Å^3
• 极化表面积: 28.18 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: 3.99
• LOG S: -2.78
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4