methyl 2-(3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}-1H-indol-1-yl)acetate

• ChemBase编号: 820890
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: n1(cc(c2c1cccc2)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO)CC(=O)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cn(c2c1cccc2)CC(=O)OC
• InChI: InChI=1S/C25H32N4O3/c1-19-6-5-7-21(26-19)16-28-12-11-27(17-22(28)10-13-30)14-20-15-29(18-25(31)32-2)24-9-4-3-8-23(20)24/h3-9,15,22,30H,10-14,16-18H2,1-2H3
• InChIKey: HNBQOBWXBMFPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}-1H-indol-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}indol-1-yl)acetate
• 别名: methyl [3-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-1H-indol-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.998977
• LogD (pH = 7.4): 0.8161635
• Log P: 1.8573451
• 摩尔折射率: 124.8406 cm^3
• 极化性: 49.96095 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.38
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8