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

• ChemBase编号: 521129
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O2S/c1-13-11-25-16(21-13)9-20-12-18(24)7-4-8-22(17(18)23)10-14-5-2-3-6-15(14)19/h2-3,5-6,11,20,24H,4,7-10,12H2,1H3
• InChIKey: NXPYEMATBXHDEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3001086
• LogD (pH = 7.4): 1.1766435
• Log P: 1.3841016
• 摩尔折射率: 94.5054 cm^3
• 极化性: 36.522022 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: 1.99
• LOG S: -3.82
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6