3-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1,2-dimethyl-1H-indole

• ChemBase编号: 597485
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c2ccccc2n(c1C)C
• InChI: InChI=1S/C27H36N4O/c1-21-24(23-10-4-5-11-25(23)28(21)2)20-29-14-8-9-22(19-29)30-15-17-31(18-16-30)26-12-6-7-13-27(26)32-3/h4-7,10-13,22H,8-9,14-20H2,1-3H3
• InChIKey: HLSBJJWSNZUDIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91665417
• LogD (pH = 7.4): 2.1276367
• Log P: 4.5014195
• 摩尔折射率: 133.9757 cm^3
• 极化性: 52.39345 Å^3
• 极化表面积: 23.88 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: 4.69
• LOG S: -4.39
• 极化表面积: 23.88 Å^2
• 可自由旋转的化学键: 4