[(3R,5R)-1-(2-chloro-4-fluorobenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 824655
• 分子式: C16H22ClFN2O2
• 平均质量: 328.8094832
• 单一同位素质量: 328.13538385
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C16H22ClFN2O2/c1-19(2)7-11-5-12(10-21)9-20(8-11)16(22)14-4-3-13(18)6-15(14)17/h3-4,6,11-12,21H,5,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: CRGFEIMFYMSKPE-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-chloro-4-fluorobenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-chloro-4-fluorobenzoyl)-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-1-(2-chloro-4-fluorobenzoyl)-5-[(dimethylamino)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8673114
• LogD (pH = 7.4): -0.579085
• Log P: 1.5167994
• 摩尔折射率: 86.4228 cm^3
• 极化性: 32.7581 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4