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

• ChemBase编号: 526154
• 分子式: C18H21F2N3O2S
• 平均质量: 381.4400464
• 单一同位素质量: 381.13225437
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H21F2N3O2S/c1-12-10-26-15(22-12)8-21-11-18(25)6-3-7-23(17(18)24)9-13-4-2-5-14(19)16(13)20/h2,4-5,10,21,25H,3,6-9,11H2,1H3
• InChIKey: KUJIEAPWZCQMRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15740669
• LogD (pH = 7.4): 1.3193455
• Log P: 1.5268035
• 摩尔折射率: 94.7218 cm^3
• 极化性: 36.26851 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: -4.14
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6