2-(2-chloro-6-fluorophenyl)-1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethan-1-one

• ChemBase编号: 688753
• 分子式: C19H28ClFN2O3
• 平均质量: 386.8886232
• 单一同位素质量: 386.17724867
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H28ClFN2O3/c1-22(6-7-26-2)10-14-8-15(13-24)12-23(11-14)19(25)9-16-17(20)4-3-5-18(16)21/h3-5,14-15,24H,6-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: HVXUXGXBFJKMSU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethanone
• 别名: ((3S*,5R*)-1-[(2-chloro-6-fluorophenyl)acetyl]-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8403648
• LogD (pH = 7.4): -0.3529254
• Log P: 1.4499893
• 摩尔折射率: 101.5177 cm^3
• 极化性: 39.17281 Å^3
• 极化表面积: 53.01 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: 0.17
• LOG S: -3.5
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8