3-[2-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 725326
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(Cc2cnc(nc2)CCOC)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C21H29N3O2/c1-26-12-10-21-22-14-18(15-23-21)16-24-11-3-2-6-19(24)9-8-17-5-4-7-20(25)13-17/h4-5,7,13-15,19,25H,2-3,6,8-12,16H2,1H3
• InChIKey: BRDMMGBJZIAQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[2-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]phenol
• 别名: 3-[2-(1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.11917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38579878
• LogD (pH = 7.4): 2.1338665
• Log P: 3.2387602
• 摩尔折射率: 104.8039 cm^3
• 极化性: 40.328148 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.14
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8