(1-methoxypropan-2-yl)({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 529739
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(COC)C)cccn1
• Canonical SMILES: COCC(NCc1cccnc1N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C21H30N4O/c1-17-7-4-5-9-20(17)24-11-13-25(14-12-24)21-19(8-6-10-22-21)15-23-18(2)16-26-3/h4-10,18,23H,11-16H2,1-3H3
• InChIKey: IZMLLPJXCVUFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methoxypropan-2-yl)({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: (1-methoxypropan-2-yl)({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: (2-methoxy-1-methylethyl)({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.793513
• LogD (pH = 7.4): 2.5093112
• Log P: 3.6376843
• 摩尔折射率: 108.9433 cm^3
• 极化性: 41.140907 Å^3
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.02
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 7