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

• ChemBase编号: 436335
• 分子式: C21H27FN4OS
• 平均质量: 402.5286832
• 单一同位素质量: 402.18896072
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1F)Cc1csc(n1)C
• InChI: InChI=1S/C21H27FN4OS/c1-16-23-17(15-28-16)13-21(27)26-8-4-5-18(14-26)24-9-11-25(12-10-24)20-7-3-2-6-19(20)22/h2-3,6-7,15,18H,4-5,8-14H2,1H3
• InChIKey: KKQZQJZLMYLYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 1-(2-fluorophenyl)-4-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1626337
• LogD (pH = 7.4): 2.6025305
• Log P: 2.7842622
• 摩尔折射率: 110.2536 cm^3
• 极化性: 41.812576 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.97
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4