2-(2H-indazol-2-yl)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 466646
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C25H31N5O2/c1-32-23-10-8-21(9-11-23)27-13-15-28(16-14-27)22-6-4-12-29(18-22)25(31)19-30-17-20-5-2-3-7-24(20)26-30/h2-3,5,7-11,17,22H,4,6,12-16,18-19H2,1H3
• InChIKey: LULXWMMIYCFROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-indazol-2-yl)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(indazol-2-yl)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-(2-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-2H-indazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8618768
• LogD (pH = 7.4): 2.5401556
• Log P: 2.9596033
• 摩尔折射率: 136.9819 cm^3
• 极化性: 49.44182 Å^3
• 极化表面积: 53.84 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: 2.95
• LOG S: -3.52
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4