1-(2-methylphenyl)-4-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 464068
• 分子式: C26H33N5
• 平均质量: 415.57372
• 单一同位素质量: 415.27359608
• SMILES: n1(c(CN2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)ccc1)c1ncccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C26H33N5/c1-22-8-2-3-11-25(22)30-18-16-29(17-19-30)23-9-6-14-28(20-23)21-24-10-7-15-31(24)26-12-4-5-13-27-26/h2-5,7-8,10-13,15,23H,6,9,14,16-21H2,1H3
• InChIKey: AFJONKXKVPKHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(2-methylphenyl)-4-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6339142
• LogD (pH = 7.4): 3.403742
• Log P: 4.908818
• 摩尔折射率: 139.2073 cm^3
• 极化性: 49.294144 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5