methyl 4-{[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methyl}benzoate

• ChemBase编号: 601290
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H30FN3O3/c1-31-24(30)19-8-6-18(7-9-19)16-26-11-10-22(23(29)17-26)28-14-12-27(13-15-28)21-5-3-2-4-20(21)25/h2-9,22-23,29H,10-17H2,1H3/t22-,23-/m1/s1
• InChIKey: MEWYUJRZQNZXAR-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]methyl}benzoate
• 别名: methyl 4-({(3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-hydroxy-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.223232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19429155
• LogD (pH = 7.4): 2.0747662
• Log P: 3.1355727
• 摩尔折射率: 119.9392 cm^3
• 极化性: 45.76907 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.39
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5