{1-[(2,7-dimethyl-1H-indol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 410758
• 分子式: C24H29FN2O
• 平均质量: 380.4982632
• 单一同位素质量: 380.22639178
• SMILES: c1(c([nH]c2c1cccc2C)C)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)[nH]c2c1cccc2C)Cc1ccccc1F
• InChI: InChI=1S/C24H29FN2O/c1-17-7-5-9-20-21(18(2)26-23(17)20)14-27-12-6-11-24(15-27,16-28)13-19-8-3-4-10-22(19)25/h3-5,7-10,26,28H,6,11-16H2,1-2H3
• InChIKey: MCUWRUALBFOZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,7-dimethyl-1H-indol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(2,7-dimethyl-1H-indol-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(2,7-dimethyl-1H-indol-3-yl)methyl]-3-(2-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.045417
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4826452
• LogD (pH = 7.4): 2.9888926
• Log P: 4.7600307
• 摩尔折射率: 113.5769 cm^3
• 极化性: 44.39763 Å^3
• 极化表面积: 39.26 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: 2
• 质子供体: 2
• Log P: 4.72
• LOG S: -4.12
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5