1-[(6-fluoroquinolin-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 447878
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C20H26FN3O/c21-17-5-7-19-16(12-17)4-6-18(22-19)13-24-11-8-20(25,15-24)14-23-9-2-1-3-10-23/h4-7,12,25H,1-3,8-11,13-15H2
• InChIKey: CVIRAWBLFSSBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-fluoroquinolin-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(6-fluoroquinolin-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[(6-fluoroquinolin-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8421152
• LogD (pH = 7.4): -0.020511357
• Log P: 2.3473504
• 摩尔折射率: 97.1258 cm^3
• 极化性: 39.065067 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: 2.38
• LOG S: -2.73
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4