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

• ChemBase编号: 656270
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: C(=O)(NC1CN(Cc2c(F)cccc2)CCC1)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H31FN4O/c1-27-13-15-29(16-14-27)22-10-8-19(9-11-22)24(30)26-21-6-4-12-28(18-21)17-20-5-2-3-7-23(20)25/h2-3,5,7-11,21H,4,6,12-18H2,1H3,(H,26,30)
• InChIKey: RANQSXNRTFHOMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.770466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58467597
• LogD (pH = 7.4): 2.6232092
• Log P: 3.3541098
• 摩尔折射率: 120.5711 cm^3
• 极化性: 45.39124 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 3.3
• LOG S: -3.86
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5