1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[1-(methoxymethyl)cyclopentyl]amino}methyl)piperidin-2-one

• ChemBase编号: 529614
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC1(COC)CCCC1)O
• Canonical SMILES: COCC1(CCCC1)NCC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O3/c1-26-15-19(9-2-3-10-19)22-14-20(25)11-4-12-23(18(20)24)13-16-5-7-17(21)8-6-16/h5-8,22,25H,2-4,9-15H2,1H3
• InChIKey: NMHUVGRKHRVHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[1-(methoxymethyl)cyclopentyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[1-(methoxymethyl)cyclopentyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-({[1-(methoxymethyl)cyclopentyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0564696
• LogD (pH = 7.4): 0.3312578
• Log P: 2.0277941
• 摩尔折射率: 98.1122 cm^3
• 极化性: 38.373486 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.47
• LOG S: -3.11
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7