1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 427829
• 分子式: C18H21F2N3O2S
• 平均质量: 381.4400464
• 单一同位素质量: 381.13225437
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1nccs1
• InChI: InChI=1S/C18H21F2N3O2S/c1-22(11-16-21-6-8-26-16)12-18(25)5-2-7-23(17(18)24)10-13-3-4-14(19)15(20)9-13/h3-4,6,8-9,25H,2,5,7,10-12H2,1H3
• InChIKey: KFLUIFSKNRSMQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.440991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17979042
• LogD (pH = 7.4): 1.6043824
• Log P: 1.7784814
• 摩尔折射率: 95.425 cm^3
• 极化性: 36.34763 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.56
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6