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

• ChemBase编号: 630012
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1nccs1
• InChI: InChI=1S/C18H22FN3O2S/c1-21(12-16-20-8-10-25-16)13-18(24)7-2-9-22(17(18)23)11-14-3-5-15(19)6-4-14/h3-6,8,10,24H,2,7,9,11-13H2,1H3
• InChIKey: VRGYIZXWNSABKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03708849
• LogD (pH = 7.4): 1.4616805
• Log P: 1.6357794
• 摩尔折射率: 95.2086 cm^3
• 极化性: 36.603058 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: 2.03
• LOG S: -2.24
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6