N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)pyrazine-2-carboxamide

• ChemBase编号: 615387
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C)c1nccnc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cnccn1)CC(C)C
• InChI: InChI=1S/C23H32N4O2/c1-18(2)15-27(23(28)21-14-24-10-11-25-21)16-19-8-12-26(13-9-19)17-20-6-4-5-7-22(20)29-3/h4-7,10-11,14,18-19H,8-9,12-13,15-17H2,1-3H3
• InChIKey: WPPWTGOVMWPRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)pyrazine-2-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27344885
• LogD (pH = 7.4): 1.4913024
• Log P: 2.5202556
• 摩尔折射率: 115.3331 cm^3
• 极化性: 44.539997 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.32
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6