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

• ChemBase编号: 495947
• 分子式: C19H23F2N3O2S
• 平均质量: 395.4666264
• 单一同位素质量: 395.14790443
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(Cc1nc(sc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)Cc1csc(n1)C
• InChI: InChI=1S/C19H23F2N3O2S/c1-13-22-15(11-27-13)10-23(2)12-19(26)7-4-8-24(18(19)25)9-14-5-3-6-16(20)17(14)21/h3,5-6,11,26H,4,7-10,12H2,1-2H3
• InChIKey: KKLCCYUDCLECQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27657256
• LogD (pH = 7.4): 1.7235631
• Log P: 1.9098514
• 摩尔折射率: 100.0165 cm^3
• 极化性: 38.092373 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: 2.6
• LOG S: -3.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6