1-(2,2-dimethylpropyl)-3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 557803
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1ccc(F)cc1)C)O
• Canonical SMILES: CN(Cc1ccc(cc1)F)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C19H29FN2O2/c1-18(2,3)13-22-11-5-10-19(24,17(22)23)14-21(4)12-15-6-8-16(20)9-7-15/h6-9,24H,5,10-14H2,1-4H3
• InChIKey: BGSMDKVTZZERLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13390747
• LogD (pH = 7.4): 1.6026118
• Log P: 2.801651
• 摩尔折射率: 94.2029 cm^3
• 极化性: 36.546898 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.87
• LOG S: -2.16
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6