1-(2-{1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 529970
• 分子式: C19H29ClFN3
• 平均质量: 353.9050632
• 单一同位素质量: 353.20340384
• SMILES: N1(Cc2c(ccc(c2)F)Cl)C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C19H29ClFN3/c1-22-10-12-23(13-11-22)9-7-18-4-2-3-8-24(18)15-16-14-17(21)5-6-19(16)20/h5-6,14,18H,2-4,7-13,15H2,1H3
• InChIKey: SXPYTFWRGPCPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(2-{1-[(2-chloro-5-fluorophenyl)methyl]piperidin-2-yl}ethyl)-4-methylpiperazine
• 别名: 1-{2-[1-(2-chloro-5-fluorobenzyl)piperidin-2-yl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7206485
• LogD (pH = 7.4): 1.6768936
• Log P: 3.4972463
• 摩尔折射率: 100.3687 cm^3
• 极化性: 38.899426 Å^3
• 极化表面积: 9.72 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: 2.78
• LOG S: -3.15
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5