1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one

• ChemBase编号: 524900
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CN[C@@H]1CC[C@H](CC1)O)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c20-15-4-2-14(3-5-15)12-22-11-1-10-19(25,18(22)24)13-21-16-6-8-17(23)9-7-16/h2-5,16-17,21,23,25H,1,6-13H2/t16-,17-,19?
• InChIKey: OYCSALBJQNYOLL-JHNFVTJISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(1r,4r)-4-hydroxycyclohexyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(trans-4-hydroxycyclohexyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.455689
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9465029
• LogD (pH = 7.4): -0.76909024
• Log P: 1.2088511
• 摩尔折射率: 93.4496 cm^3
• 极化性: 36.468002 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -3.04
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5