1-methyl-3-({4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 678740
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(Oc2c(C(=O)N3CCCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cn(c2c1cccc2)C)N1CCCC1
• InChI: InChI=1S/C26H31N3O2/c1-27-18-20(22-8-2-4-10-24(22)27)19-28-16-12-21(13-17-28)31-25-11-5-3-9-23(25)26(30)29-14-6-7-15-29/h2-5,8-11,18,21H,6-7,12-17,19H2,1H3
• InChIKey: JJHICAPVZYYSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 1-methyl-3-({4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)indole
• 别名: 1-methyl-3-({4-[2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46882603
• LogD (pH = 7.4): 2.1219966
• Log P: 3.5930817
• 摩尔折射率: 124.9809 cm^3
• 极化性: 48.909737 Å^3
• 极化表面积: 37.71 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: 3.76
• LOG S: -5.34
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5