{1-[(1-ethyl-1H-indol-3-yl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 466019
• 分子式: C24H29FN2O
• 平均质量: 380.4982632
• 单一同位素质量: 380.22639178
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cn(c2c1cccc2)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O/c1-2-27-16-20(22-6-3-4-7-23(22)27)15-26-13-5-12-24(17-26,18-28)14-19-8-10-21(25)11-9-19/h3-4,6-11,16,28H,2,5,12-15,17-18H2,1H3
• InChIKey: BFWFUAFDOXUGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-indol-3-yl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1-ethylindol-3-yl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(1-ethyl-1H-indol-3-yl)methyl]-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060437
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2819076
• LogD (pH = 7.4): 2.6690593
• Log P: 4.627532
• 摩尔折射率: 113.0313 cm^3
• 极化性: 44.47351 Å^3
• 极化表面积: 28.4 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: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -4.75
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 5