1-(4-fluorophenyl)-4-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 513907
• 分子式: C20H25FN4OS
• 平均质量: 388.5021032
• 单一同位素质量: 388.17331066
• SMILES: c1(nc(sc1)C)C(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H25FN4OS/c1-15-22-19(14-27-15)20(26)25-8-2-3-18(13-25)24-11-9-23(10-12-24)17-6-4-16(21)5-7-17/h4-7,14,18H,2-3,8-13H2,1H3
• InChIKey: FNILZUBDUQJFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.059416
• LogD (pH = 7.4): 2.5740054
• Log P: 2.804097
• 摩尔折射率: 106.2022 cm^3
• 极化性: 39.78189 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.97
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3