N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N'-phenylethanediamide

• ChemBase编号: 840392
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C(=O)(C(=O)Nc1ccccc1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C(=O)NC1CCCN(C1)Cc1ccccc1F)Nc1ccccc1
• InChI: InChI=1S/C20H22FN3O2/c21-18-11-5-4-7-15(18)13-24-12-6-10-17(14-24)23-20(26)19(25)22-16-8-2-1-3-9-16/h1-5,7-9,11,17H,6,10,12-14H2,(H,22,25)(H,23,26)
• InChIKey: AGXCBIGMZWIDEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.154787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6284132
• LogD (pH = 7.4): 2.843035
• Log P: 2.9386678
• 摩尔折射率: 99.4941 cm^3
• 极化性: 37.514706 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.64
• LOG S: -4.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5