1-(4-fluorophenyl)-4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 730788
• 分子式: C23H32FN5S
• 平均质量: 429.5970832
• 单一同位素质量: 429.23624527
• SMILES: c1(ncc(s1)CN1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C23H32FN5S/c24-19-5-7-20(8-6-19)27-12-14-28(15-13-27)21-4-3-9-26(17-21)18-22-16-25-23(30-22)29-10-1-2-11-29/h5-8,16,21H,1-4,9-15,17-18H2
• InChIKey: MBCPIJZHABJKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(4-fluorophenyl)-4-(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3272389
• LogD (pH = 7.4): 3.117308
• Log P: 4.269117
• 摩尔折射率: 123.0314 cm^3
• 极化性: 46.274002 Å^3
• 极化表面积: 25.85 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: 3.81
• LOG S: -4.2
• 极化表面积: 25.85 Å^2
• 可自由旋转的化学键: 5