2-[(3-methylpiperidin-1-yl)methyl]-4-(pyrimidin-2-yl)phenol

• ChemBase编号: 313802
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(cc(c2ncccn2)ccc1O)CN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(ccc1O)c1ncccn1
• InChI: InChI=1S/C17H21N3O/c1-13-4-2-9-20(11-13)12-15-10-14(5-6-16(15)21)17-18-7-3-8-19-17/h3,5-8,10,13,21H,2,4,9,11-12H2,1H3
• InChIKey: UYUJJAPIWJPUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylpiperidin-1-yl)methyl]-4-(pyrimidin-2-yl)phenol
• IUPAC传统名: 2-[(3-methylpiperidin-1-yl)methyl]-4-(pyrimidin-2-yl)phenol
• 别名: 2-[(3-methyl-1-piperidinyl)methyl]-4-(2-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.2293434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04009572
• LogD (pH = 7.4): 1.3727924
• Log P: 1.5743
• 摩尔折射率: 95.2706 cm^3
• 极化性: 33.12087 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.06
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3