N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylquinoxaline-6-carboxamide

• ChemBase编号: 715445
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1cc2nccnc2cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nccn2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C24H27FN4O/c1-28(24(30)20-8-9-22-23(15-20)27-12-11-26-22)16-18-5-4-13-29(17-18)14-10-19-6-2-3-7-21(19)25/h2-3,6-9,11-12,15,18H,4-5,10,13-14,16-17H2,1H3
• InChIKey: HSVDMBYPYUTLGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylquinoxaline-6-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylquinoxaline-6-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30955142
• LogD (pH = 7.4): 2.0348725
• Log P: 3.2818706
• 摩尔折射率: 116.0765 cm^3
• 极化性: 45.431072 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6