[(3S,5R)-1-(2,3-difluoro-4-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase编号: 345620
• 分子式: C19H28F2N2O3
• 平均质量: 370.4340264
• 单一同位素质量: 370.20679921
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(CCOC)C)c(c(c(cc1)C)F)F
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc(c(c1F)F)C)C
• InChI: InChI=1S/C19H28F2N2O3/c1-13-4-5-16(18(21)17(13)20)19(25)23-10-14(8-15(11-23)12-24)9-22(2)6-7-26-3/h4-5,14-15,24H,6-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: AILJGOVTBSWSTR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2,3-difluoro-4-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2,3-difluoro-4-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(2,3-difluoro-4-methylbenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7684485
• LogD (pH = 7.4): -0.28100458
• Log P: 1.5219026
• 摩尔折射率: 97.9191 cm^3
• 极化性: 36.70376 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: -3.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7