3-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1-methyl-1H-indole

• ChemBase编号: 431396
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(cn(c2c1cccc2)C)CN1CCC(Oc2c(C(=O)N3CCCC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cn(c2c1cccc2)C)C(=O)N1CCCC1
• InChI: InChI=1S/C27H33N3O3/c1-28-18-20(23-7-3-4-8-25(23)28)19-29-15-11-21(12-16-29)33-26-17-22(32-2)9-10-24(26)27(31)30-13-5-6-14-30/h3-4,7-10,17-18,21H,5-6,11-16,19H2,1-2H3
• InChIKey: MZKACHWXIXJDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1-methyl-1H-indole
• IUPAC传统名: 3-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1-methylindole
• 别名: 3-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.328247
• LogD (pH = 7.4): 1.9921242
• Log P: 3.4354105
• 摩尔折射率: 131.4441 cm^3
• 极化性: 51.407322 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.11
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5