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

• ChemBase编号: 423613
• 分子式: C18H28F2N2O2
• 平均质量: 342.4239264
• 单一同位素质量: 342.21188459
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(CCOC)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@H](C1)CO)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H28F2N2O2/c1-21(5-6-24-2)9-15-7-16(13-23)12-22(11-15)10-14-3-4-17(19)18(20)8-14/h3-4,8,15-16,23H,5-7,9-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: PYMXXVCJWQFSGJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6598492
• LogD (pH = 7.4): -0.5857533
• Log P: 1.6518855
• 摩尔折射率: 92.5488 cm^3
• 极化性: 35.401478 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.23
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8