3-(4-methoxypyrimidin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 600784
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)nccc1OC
• Canonical SMILES: COc1ccnc(n1)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C18H23N3O2/c1-23-17-7-9-20-18(21-17)14-10-13(11-16(22)12-14)5-6-15-4-2-3-8-19-15/h7,9-12,15,19,22H,2-6,8H2,1H3
• InChIKey: KSPZMTDDJVUDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxypyrimidin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-(4-methoxypyrimidin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-(4-methoxypyrimidin-2-yl)-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.399291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2730447
• LogD (pH = 7.4): 0.9358594
• Log P: 2.6186244
• 摩尔折射率: 101.3072 cm^3
• 极化性: 35.553436 Å^3
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -2.55
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5