1-[(6-methoxypyridin-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 561452
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(c2cnccc2)(CCN(Cc2cnc(cc2)OC)CC1)O
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C17H21N3O2/c1-22-16-5-4-14(11-19-16)13-20-9-6-17(21,7-10-20)15-3-2-8-18-12-15/h2-5,8,11-12,21H,6-7,9-10,13H2,1H3
• InChIKey: YDYXKHBNKBEARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(6-methoxypyridin-3-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.78723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2363317
• LogD (pH = 7.4): 0.4639633
• Log P: 0.88238543
• 摩尔折射率: 85.2901 cm^3
• 极化性: 33.102535 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -0.25
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4