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

• ChemBase编号: 573049
• 分子式: C18H21F2N3O2S
• 平均质量: 381.4400464
• 单一同位素质量: 381.13225437
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N3O2S/c1-12-22-14(10-26-12)8-21-11-18(25)5-2-6-23(17(18)24)9-13-3-4-15(19)16(20)7-13/h3-4,7,10,21,25H,2,5-6,8-9,11H2,1H3
• InChIKey: UILUAYOVXGFJOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27704415
• LogD (pH = 7.4): 1.2672154
• Log P: 1.5268035
• 摩尔折射率: 94.7218 cm^3
• 极化性: 36.268467 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.06
• LOG S: -4.24
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6