2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-3-methylquinoxaline

• ChemBase编号: 793368
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C26H33N5O/c1-20-26(28-25-8-4-3-7-24(25)27-20)19-29-13-5-6-22(18-29)31-16-14-30(15-17-31)21-9-11-23(32-2)12-10-21/h3-4,7-12,22H,5-6,13-19H2,1-2H3
• InChIKey: VIFAVEWTDZVVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-3-methylquinoxaline
• IUPAC传统名: 2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-3-methylquinoxaline
• 别名: 2-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.64300525
• LogD (pH = 7.4): 2.4472396
• Log P: 3.5180948
• 摩尔折射率: 128.3045 cm^3
• 极化性: 51.127857 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.1
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4