2-methyl-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]phenol

• ChemBase编号: 413143
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: n1c(c2cc(c(cc2)O)C)ccc(CN2CCCCC2)c1
• Canonical SMILES: Cc1cc(ccc1O)c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C18H22N2O/c1-14-11-16(6-8-18(14)21)17-7-5-15(12-19-17)13-20-9-3-2-4-10-20/h5-8,11-12,21H,2-4,9-10,13H2,1H3
• InChIKey: CMTPMZMMTFQOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]phenol
• IUPAC传统名: 2-methyl-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]phenol
• 别名: 2-methyl-4-[5-(piperidin-1-ylmethyl)pyridin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.982137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62962884
• LogD (pH = 7.4): 2.2564244
• Log P: 3.4795763
• 摩尔折射率: 86.3721 cm^3
• 极化性: 34.66422 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.11
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3