4-(6-methoxypyridin-2-yl)-2-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 330601
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(c2cc(c(cc2)O)CNCCN2CCCCC2)cccc1OC
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNCCN1CCCCC1)O
• InChI: InChI=1S/C20H27N3O2/c1-25-20-7-5-6-18(22-20)16-8-9-19(24)17(14-16)15-21-10-13-23-11-3-2-4-12-23/h5-9,14,21,24H,2-4,10-13,15H2,1H3
• InChIKey: IPNJOYVWVQZMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyridin-2-yl)-2-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 4-(6-methoxypyridin-2-yl)-2-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenol
• 别名: 4-(6-methoxy-2-pyridinyl)-2-({[2-(1-piperidinyl)ethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.719453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19737498
• LogD (pH = 7.4): 1.7729124
• Log P: 2.2204685
• 摩尔折射率: 100.832 cm^3
• 极化性: 40.59439 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.65
• LOG S: -2.63
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6