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

• ChemBase编号: 551800
• 分子式: C22H31FN4S
• 平均质量: 402.5717432
• 单一同位素质量: 402.22534623
• SMILES: n1c(csc1CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H31FN4S/c1-17(2)21-16-28-22(24-21)15-25-9-3-4-20(14-25)27-12-10-26(11-13-27)19-7-5-18(23)6-8-19/h5-8,16-17,20H,3-4,9-15H2,1-2H3
• InChIKey: ROQLYAGWGZESHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8428458
• LogD (pH = 7.4): 3.6323237
• Log P: 4.386645
• 摩尔折射率: 114.9243 cm^3
• 极化性: 43.939594 Å^3
• 极化表面积: 22.61 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: 4.0
• LOG S: -3.91
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4