1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 566285
• 分子式: C19H23F2N3O2S
• 平均质量: 395.4666264
• 单一同位素质量: 395.14790443
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1c(ncs1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1scnc1C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F2N3O2S/c1-13-17(27-12-23-13)5-7-22-11-19(26)6-2-8-24(18(19)25)10-14-3-4-15(20)16(21)9-14/h3-4,9,12,22,26H,2,5-8,10-11H2,1H3
• InChIKey: ANLMQIDHOMAVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1333516
• LogD (pH = 7.4): 0.38109127
• Log P: 1.8747377
• 摩尔折射率: 100.0443 cm^3
• 极化性: 38.0167 Å^3
• 极化表面积: 65.46 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: 1.0
• LOG S: -2.94
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7