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

• ChemBase编号: 603320
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H34N4O2/c1-19-6-3-4-7-22(19)17-28-11-9-21(10-12-28)16-29(18-23-8-5-13-31-23)25(30)24-15-26-20(2)14-27-24/h3-4,6-7,14-15,21,23H,5,8-13,16-18H2,1-2H3
• InChIKey: VOKSEMVMTXWRFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79545116
• LogD (pH = 7.4): 0.6888037
• Log P: 2.4970043
• 摩尔折射率: 123.0131 cm^3
• 极化性: 47.357708 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.24
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7