N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 731779
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)c1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H33N5O/c1-19-13-27-23(15-26-19)24(30)29(16-20-7-5-11-25-14-20)18-21-8-6-12-28(17-21)22-9-3-2-4-10-22/h5,7,11,13-15,21-22H,2-4,6,8-10,12,16-18H2,1H3
• InChIKey: YJSORYBZJBHPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-5-methyl-N-(3-pyridinylmethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3292049
• LogD (pH = 7.4): -0.2951658
• Log P: 2.1881487
• 摩尔折射率: 118.4757 cm^3
• 极化性: 45.843365 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.58
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6