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

• ChemBase编号: 496744
• 分子式: C18H26ClFN2O3
• 平均质量: 372.8620432
• 单一同位素质量: 372.1615986
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)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)c1ccc(cc1Cl)F)C
• InChI: InChI=1S/C18H26ClFN2O3/c1-21(5-6-25-2)9-13-7-14(12-23)11-22(10-13)18(24)16-4-3-15(20)8-17(16)19/h3-4,8,13-14,23H,5-7,9-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: POMIBIFKQZXRFC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(2-chloro-4-fluorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(2-chloro-4-fluorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-1-(2-chloro-4-fluorobenzoyl)-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): -1.8205272
• LogD (pH = 7.4): -0.33308324
• Log P: 1.4698238
• 摩尔折射率: 97.4663 cm^3
• 极化性: 37.150314 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: -0.15
• LOG S: -2.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7