2-{[(6-methoxypyridin-3-yl)methyl](pyridin-2-ylmethyl)amino}butan-1-ol

• ChemBase编号: 521646
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N(Cc1cnc(cc1)OC)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccn1)Cc1ccc(nc1)OC)CO
• InChI: InChI=1S/C17H23N3O2/c1-3-16(13-21)20(12-15-6-4-5-9-18-15)11-14-7-8-17(22-2)19-10-14/h4-10,16,21H,3,11-13H2,1-2H3
• InChIKey: NYMFIUXVOLVXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-methoxypyridin-3-yl)methyl](pyridin-2-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(6-methoxypyridin-3-yl)methyl](pyridin-2-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(6-methoxypyridin-3-yl)methyl](pyridin-2-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42115352
• LogD (pH = 7.4): 1.8128934
• Log P: 1.9710244
• 摩尔折射率: 86.3891 cm^3
• 极化性: 33.83547 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -0.66
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8