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

• ChemBase编号: 371319
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(cc(c3)F)F)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C23H29F2N3O/c1-29-23-7-3-2-6-22(23)28-11-9-27(10-12-28)21-5-4-8-26(17-21)16-18-13-19(24)15-20(25)14-18/h2-3,6-7,13-15,21H,4-5,8-12,16-17H2,1H3
• InChIKey: UNWXPWPWYIOSRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5165577
• LogD (pH = 7.4): 3.3193972
• Log P: 4.264824
• 摩尔折射率: 113.2756 cm^3
• 极化性: 42.897274 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: 4.07
• LOG S: -3.5
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4