N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 623105
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H31FN4O2/c1-18-13-27-23(14-26-18)24(30)29(17-21-6-4-12-31-21)15-19-8-10-28(11-9-19)16-20-5-2-3-7-22(20)25/h2-3,5,7,13-14,19,21H,4,6,8-12,15-17H2,1H3
• InChIKey: RWJZDEZFQHFWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-methyl-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-5-methyl-N-(tetrahydro-2-furanylmethyl)-2-pyrazinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.16
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.53

JChem

• 摩尔折射率: 118.1883 cm^3
• 极化性: 45.260468 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.36347228
• LogD (pH = 7.4): 1.4031137
• Log P: 2.1262848