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

• ChemBase编号: 851196
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1c(C)[nH]c2c1cccc2)N1CCCCC1
• InChI: InChI=1S/C27H33N3O2/c1-20-24(22-9-3-5-11-25(22)28-20)19-29-17-13-21(14-18-29)32-26-12-6-4-10-23(26)27(31)30-15-7-2-8-16-30/h3-6,9-12,21,28H,2,7-8,13-19H2,1H3
• InChIKey: IYCSIAGWEVFMHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.183605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79251266
• LogD (pH = 7.4): 2.3662755
• Log P: 4.0135355
• 摩尔折射率: 129.8349 cm^3
• 极化性: 50.756985 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.98
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5