1-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 687730
• 分子式: C19H29F2N3
• 平均质量: 337.4504664
• 单一同位素质量: 337.23295438
• SMILES: c1(CN2CCC(C(N3CCN(CC3)C)C)CC2)c(F)cccc1F
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H29F2N3/c1-15(24-12-10-22(2)11-13-24)16-6-8-23(9-7-16)14-17-18(20)4-3-5-19(17)21/h3-5,15-16H,6-14H2,1-2H3
• InChIKey: SGWFWJHNEQFCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(2,6-difluorobenzyl)-4-piperidinyl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.082735
• LogD (pH = 7.4): 0.5986519
• Log P: 2.951148
• 摩尔折射率: 95.7715 cm^3
• 极化性: 36.69018 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.51
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4