N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 631266
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: C(=O)(Cc1nc(sc1)C)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)Cc1csc(n1)C
• InChI: InChI=1S/C19H24FN3OS/c1-14-21-16(13-25-14)10-19(24)22(2)17-7-5-9-23(12-17)11-15-6-3-4-8-18(15)20/h3-4,6,8,13,17H,5,7,9-12H2,1-2H3
• InChIKey: UDXCZGLBSCFXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8609343
• LogD (pH = 7.4): 2.4623313
• Log P: 2.7704957
• 摩尔折射率: 98.3176 cm^3
• 极化性: 37.704063 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.93
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5