N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 518692
• 分子式: C25H33FN4O
• 平均质量: 424.5541232
• 单一同位素质量: 424.26383992
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H33FN4O/c1-27-14-16-30(17-15-27)22-11-9-20(10-12-22)25(31)28(2)23-7-5-13-29(19-23)18-21-6-3-4-8-24(21)26/h3-4,6,8-12,23H,5,7,13-19H2,1-2H3
• InChIKey: MBWFXURBBNPPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-4-(4-methyl-1-piperazinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5568402
• LogD (pH = 7.4): 2.7578478
• Log P: 3.5777857
• 摩尔折射率: 125.4678 cm^3
• 极化性: 47.232758 Å^3
• 极化表面积: 30.03 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: 3.4
• LOG S: -3.08
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5