N-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 350573
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1nccnc1)NCC1CN(Cc2c(cccc2C)C)CCC1
• Canonical SMILES: O=C(c1cnccn1)NCC1CCCN(C1)Cc1c(C)cccc1C
• InChI: InChI=1S/C20H26N4O/c1-15-5-3-6-16(2)18(15)14-24-10-4-7-17(13-24)11-23-20(25)19-12-21-8-9-22-19/h3,5-6,8-9,12,17H,4,7,10-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: SZDDAYFUDWWZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(2,6-dimethylphenyl)methyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: N-{[1-(2,6-dimethylbenzyl)piperidin-3-yl]methyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.521805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0620277
• LogD (pH = 7.4): 0.3363908
• Log P: 2.2783473
• 摩尔折射率: 100.2126 cm^3
• 极化性: 38.186756 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5