3,7-dimethyl-2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 391049
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1[nH]c2c(c1C)cccc2C)N1CCCCC1
• InChI: InChI=1S/C28H35N3O2/c1-20-9-8-11-23-21(2)25(29-27(20)23)19-30-17-13-22(14-18-30)33-26-12-5-4-10-24(26)28(32)31-15-6-3-7-16-31/h4-5,8-12,22,29H,3,6-7,13-19H2,1-2H3
• InChIKey: DMKQTWPGDLLYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 3,7-dimethyl-2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-indole
• 别名: 3,7-dimethyl-2-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 17.091959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0386372
• LogD (pH = 7.4): 3.8101184
• Log P: 4.7608185
• 摩尔折射率: 134.6451 cm^3
• 极化性: 52.5252 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: 4.8
• LOG S: -6.65
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5