(R)-pyridin-4-yl({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol

• ChemBase编号: 4909
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1cc(ccc1[C@@H](O)c1ccncc1)OCCN1CCCC1
• Canonical SMILES: O[C@@H](c1ccncc1)c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1
• InChIKey: QQRJWLDQBNAQCC-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (R)-pyridin-4-yl({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol
• IUPAC传统名: (R)-pyridin-4-yl({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl})methanol
• 别名: (R)-pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol

登记号

• PubChem SID: 160968341; 99443729
• PubChem CID: 44129623

理论计算性质

JChem

• Acid pKa: 13.596673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2456977
• LogD (pH = 7.4): 0.4627961
• Log P: 2.0392346
• 摩尔折射率: 87.0231 cm^3
• 极化性: 33.999954 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.19
• LOG S: -2.64
• 溶解度: 6.82e-01 g/l

详细说明

DrugBank - DB07258

Drug information: experimental