{[5-(methoxymethyl)furan-2-yl]methyl}({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 594218
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCc2oc(cc2)COC)cccn1
• Canonical SMILES: COCc1ccc(o1)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H27N5O2/c1-28-17-20-8-7-19(29-20)16-23-15-18-5-4-10-25-22(18)27-13-11-26(12-14-27)21-6-2-3-9-24-21/h2-10,23H,11-17H2,1H3
• InChIKey: GHNUZGQCZYCDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(methoxymethyl)furan-2-yl]methyl}({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: {[5-(methoxymethyl)furan-2-yl]methyl}({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: 1-[5-(methoxymethyl)-2-furyl]-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11638211
• LogD (pH = 7.4): 2.4609883
• Log P: 2.711946
• 摩尔折射率: 115.0445 cm^3
• 极化性: 43.074024 Å^3
• 极化表面积: 66.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.42
• 极化表面积: 66.66 Å^2
• 可自由旋转的化学键: 7