N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclohexanamine

• ChemBase编号: 583717
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(CNC2CCCCC2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC1CCCCC1
• InChI: InChI=1S/C18H23N3O/c1-14-9-10-17(13-20-14)22-18-15(6-5-11-19-18)12-21-16-7-3-2-4-8-16/h5-6,9-11,13,16,21H,2-4,7-8,12H2,1H3
• InChIKey: WEXIBNCRRMVNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclohexanamine
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)cyclohexanamine
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)cyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15330678
• LogD (pH = 7.4): 1.221046
• Log P: 3.1216352
• 摩尔折射率: 87.1522 cm^3
• 极化性: 34.32256 Å^3
• 极化表面积: 47.04 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: 3.14
• LOG S: -3.9
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5