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

• ChemBase编号: 552527
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1nc(sc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1csc(n1)C
• InChI: InChI=1S/C18H22FN3O2S/c1-13-21-16(11-25-13)9-20-12-18(24)7-2-8-22(17(18)23)10-14-3-5-15(19)6-4-14/h3-6,11,20,24H,2,7-10,12H2,1H3
• InChIKey: LKXDFLZVMHUDMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41974607
• LogD (pH = 7.4): 1.1245135
• Log P: 1.3841016
• 摩尔折射率: 94.5054 cm^3
• 极化性: 36.521984 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: -3.9
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6