3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase编号: 421580
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc(c1)O
• InChI: InChI=1S/C20H27N3O2/c1-16-4-2-6-18(21-16)14-23-10-9-22(15-19(23)8-11-24)13-17-5-3-7-20(25)12-17/h2-7,12,19,24-25H,8-11,13-15H2,1H3
• InChIKey: IROFGYBELUZHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenol
• 别名: 3-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.423776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4667199
• LogD (pH = 7.4): 1.2230699
• Log P: 1.6074644
• 摩尔折射率: 99.9846 cm^3
• 极化性: 39.069637 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.17
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6