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

• ChemBase编号: 599515
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1nc(sc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1csc(n1)C
• InChI: InChI=1S/C19H24FN3O2S/c1-14-21-17(12-26-14)11-22(2)13-19(25)8-3-9-23(18(19)24)10-15-4-6-16(20)7-5-15/h4-7,12,25H,3,8-11,13H2,1-2H3
• InChIKey: XRUWFUXLBXJXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-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: 12.441042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1338706
• LogD (pH = 7.4): 1.5808612
• Log P: 1.7671496
• 摩尔折射率: 99.8001 cm^3
• 极化性: 38.353897 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: 2.53
• LOG S: -2.92
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6