N-cyclohexyl-6-(methoxymethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 357074
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2/c1-25-15-17-8-5-11-19(22-17)20(24)23(18-9-3-2-4-10-18)14-16-7-6-12-21-13-16/h5-8,11-13,18H,2-4,9-10,14-15H2,1H3
• InChIKey: YESXBZAKJDCWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-6-(methoxymethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclohexyl-6-(methoxymethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: N-cyclohexyl-6-(methoxymethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6304834
• LogD (pH = 7.4): 2.7017267
• Log P: 2.702736
• 摩尔折射率: 96.9157 cm^3
• 极化性: 37.49146 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.78
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6