1-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 325444
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: N1(C2CN(Cc3cc(c(cc3)F)F)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H29F2N3O/c1-29-21-7-5-19(6-8-21)27-11-13-28(14-12-27)20-3-2-10-26(17-20)16-18-4-9-22(24)23(25)15-18/h4-9,15,20H,2-3,10-14,16-17H2,1H3
• InChIKey: WPNHLSIMHNXMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(3,4-difluorophenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-[1-(3,4-difluorobenzyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3312671
• LogD (pH = 7.4): 3.1160614
• Log P: 4.264824
• 摩尔折射率: 113.2756 cm^3
• 极化性: 42.893 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.39
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4