1-[(8-fluoroquinolin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 622592
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: n1c2c(F)cccc2ccc1CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Fc1cccc2c1nc(cc2)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H26FN3O/c21-18-6-3-5-16-7-8-17(22-19(16)18)13-24-12-4-9-20(25,15-24)14-23-10-1-2-11-23/h3,5-8,25H,1-2,4,9-15H2
• InChIKey: LDHMDKJNQCRLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-fluoroquinolin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(8-fluoroquinolin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(8-fluoroquinolin-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.040908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5424175
• LogD (pH = 7.4): -0.06385243
• Log P: 2.4201443
• 摩尔折射率: 97.1694 cm^3
• 极化性: 39.071255 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.75
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4