1-(1-{1-[(2-chloro-3,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 445624
• 分子式: C19H28ClF2N3
• 平均质量: 371.8955264
• 单一同位素质量: 371.19398203
• SMILES: c1(c(c(ccc1F)F)Cl)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1c(F)ccc(c1Cl)F)C
• InChI: InChI=1S/C19H28ClF2N3/c1-14(25-11-9-23(2)10-12-25)15-5-7-24(8-6-15)13-16-17(21)3-4-18(22)19(16)20/h3-4,14-15H,5-13H2,1-2H3
• InChIKey: ABYJWIOZRIETOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-chloro-3,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[(2-chloro-3,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-{1-[1-(2-chloro-3,6-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): -0.97272044
• LogD (pH = 7.4): 1.3269231
• Log P: 3.5551927
• 摩尔折射率: 100.5763 cm^3
• 极化性: 38.617134 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: 2.47
• LOG S: -3.01
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4