5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 474331
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)c1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H31N5O/c1-20-6-3-4-8-24(20)19-30-12-9-22(10-13-30)17-31(18-23-7-5-11-27-15-23)26(32)25-16-28-21(2)14-29-25/h3-8,11,14-16,22H,9-10,12-13,17-19H2,1-2H3
• InChIKey: RTJCNACLXJZGPQ-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-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Log P: 2.585216
• 摩尔折射率: 127.2141 cm^3
• 极化性: 48.72735 Å^3
• 极化表面积: 62.22 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): -0.7795022
• LogD (pH = 7.4): 0.776006

Provided by Chembridge

• Log P: 2.65
• LOG S: -3.56
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0