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

• ChemBase编号: 582068
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)c1nccnc1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1cnccn1)CC1CCCO1
• InChI: InChI=1S/C24H32N4O2/c1-19-5-2-3-6-21(19)17-27-12-8-20(9-13-27)16-28(18-22-7-4-14-30-22)24(29)23-15-25-10-11-26-23/h2-3,5-6,10-11,15,20,22H,4,7-9,12-14,16-18H2,1H3
• InChIKey: GMFQNXZSQBWAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• 别名: 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): -0.9268201
• LogD (pH = 7.4): 0.5574335
• Log P: 2.3656342
• 摩尔折射率: 118.4216 cm^3
• 极化性: 45.592182 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: 2.34
• LOG S: -2.33
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7