2-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 858384
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(N2CCC(N3CCN(C4Cc5c(CC4)cccc5)CC3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H31N5/c1-2-5-20-18-22(7-6-19(20)4-1)27-16-14-26(15-17-27)21-8-12-28(13-9-21)23-24-10-3-11-25-23/h1-5,10-11,21-22H,6-9,12-18H2
• InChIKey: JZQHXKMCTUOGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.083729684
• LogD (pH = 7.4): 1.7010211
• Log P: 3.2678497
• 摩尔折射率: 115.5465 cm^3
• 极化性: 43.942673 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.77
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3