[(3S,5R)-1-[(8-fluoroquinolin-2-yl)methyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 669012
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(CCOC)C)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@H](C1)CO)Cc1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C21H30FN3O2/c1-24(8-9-27-2)11-16-10-17(15-26)13-25(12-16)14-19-7-6-18-4-3-5-20(22)21(18)23-19/h3-7,16-17,26H,8-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: PZRVYKCRIHXBHN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-[(8-fluoroquinolin-2-yl)methyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-[(8-fluoroquinolin-2-yl)methyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-[(8-fluoroquinolin-2-yl)methyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4055989
• LogD (pH = 7.4): -0.4719641
• Log P: 1.7483101
• 摩尔折射率: 105.7315 cm^3
• 极化性: 42.32894 Å^3
• 极化表面积: 48.83 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: 0.25
• LOG S: -2.13
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8