4-methyl-2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 389692
• 分子式: C16H24F3N5
• 平均质量: 343.3904696
• 单一同位素质量: 343.19838045
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(CC2CNCCC2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)CC1CCCNC1
• InChI: InChI=1S/C16H24F3N5/c1-12-9-14(16(17,18)19)22-15(21-12)24-7-5-23(6-8-24)11-13-3-2-4-20-10-13/h9,13,20H,2-8,10-11H2,1H3
• InChIKey: LZTQSZDYMCQXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
• 别名: 4-methyl-2-[4-(3-piperidinylmethyl)-1-piperazinyl]-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2415662
• LogD (pH = 7.4): -0.67652774
• Log P: 2.2246695
• 摩尔折射率: 88.2158 cm^3
• 极化性: 32.523815 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.11
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4