1-(cyclohexylmethyl)-3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 751198
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C20H29FN2O2/c21-18-9-4-8-17(12-18)13-22-15-20(25)10-5-11-23(19(20)24)14-16-6-2-1-3-7-16/h4,8-9,12,16,22,25H,1-3,5-7,10-11,13-15H2
• InChIKey: HMPQLKMONBFBBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-{[(3-fluorobenzyl)amino]methyl}-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.120864935
• LogD (pH = 7.4): 1.8005751
• Log P: 2.9105823
• 摩尔折射率: 96.5109 cm^3
• 极化性: 37.661568 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 4.12
• LOG S: -4.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6