3-{[methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})amino]methyl}phenol

• ChemBase编号: 339968
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C1(c2ncc(cc2)C)(CN(Cc2cc(O)ccc2)C)CCNCC1
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1cccc(c1)O
• InChI: InChI=1S/C20H27N3O/c1-16-6-7-19(22-13-16)20(8-10-21-11-9-20)15-23(2)14-17-4-3-5-18(24)12-17/h3-7,12-13,21,24H,8-11,14-15H2,1-2H3
• InChIKey: GUCQTLJAHLRJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 3-{[methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})amino]methyl}phenol
• 别名: 3-[(methyl{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.4617605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3596458
• LogD (pH = 7.4): -0.8673437
• Log P: 1.9979867
• 摩尔折射率: 98.5614 cm^3
• 极化性: 38.393738 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 2.1
• LOG S: -1.78
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5