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

• ChemBase编号: 701531
• 分子式: C23H29F2N3O
• 平均质量: 401.4926664
• 单一同位素质量: 401.227869
• SMILES: N1(C2CN(Cc3c(c(F)ccc3)F)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H29F2N3O/c1-29-21-9-7-19(8-10-21)27-12-14-28(15-13-27)20-5-3-11-26(17-20)16-18-4-2-6-22(24)23(18)25/h2,4,6-10,20H,3,5,11-17H2,1H3
• InChIKey: CREACZBXUYCVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-[1-(2,3-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): 1.4514804
• LogD (pH = 7.4): 3.2439346
• Log P: 4.264824
• 摩尔折射率: 113.2756 cm^3
• 极化性: 42.892853 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: -3.21
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4