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

• ChemBase编号: 710688
• 分子式: C20H31FN4O
• 平均质量: 362.4847432
• 单一同位素质量: 362.24818985
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H31FN4O/c1-23-11-13-24(14-12-23)10-8-20(26)22-18-6-4-9-25(16-18)15-17-5-2-3-7-19(17)21/h2-3,5,7,18H,4,6,8-16H2,1H3,(H,22,26)
• InChIKey: PXDAYTNSYNRCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5204027
• 摩尔折射率: 103.6004 cm^3
• 极化性: 40.087696 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.24005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1955013
• LogD (pH = 7.4): 0.072229855

Provided by Chembridge

• Log P: 1.7
• LOG S: -0.56
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1