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

• ChemBase编号: 408954
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(N2CCC(N3CCN(C4Cc5c(C4)cccc5)CC3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N5/c1-2-5-19-17-21(16-18(19)4-1)26-14-12-25(13-15-26)20-6-10-27(11-7-20)22-23-8-3-9-24-22/h1-5,8-9,20-21H,6-7,10-17H2
• InChIKey: AZEVTWYCIQUALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[4-(2,3-dihydro-1H-inden-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): -0.30165827
• LogD (pH = 7.4): 1.3583863
• Log P: 2.823281
• 摩尔折射率: 110.9455 cm^3
• 极化性: 42.096912 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: 3.0
• LOG S: -3.4
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3