5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 785113
• 分子式: C27H32FN5
• 平均质量: 445.5748832
• 单一同位素质量: 445.26417427
• SMILES: N1(C2CN(Cc3cnc(nc3)c3cc(ccc3)C)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C27H32FN5/c1-21-4-2-5-23(16-21)27-29-17-22(18-30-27)19-31-11-3-6-26(20-31)33-14-12-32(13-15-33)25-9-7-24(28)8-10-25/h2,4-5,7-10,16-18,26H,3,6,11-15,19-20H2,1H3
• InChIKey: NXSCKWRNYUTCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-(3-methylphenyl)pyrimidine
• 别名: 5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.164275
• LogD (pH = 7.4): 3.9916449
• Log P: 5.237078
• 摩尔折射率: 143.7126 cm^3
• 极化性: 50.98578 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.76
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5