{3-[(2-fluorophenyl)methyl]-1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 660166
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc2c(n1C)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN2O2/c1-25-20-10-5-3-7-17(20)13-21(25)22(28)26-12-6-11-23(15-26,16-27)14-18-8-2-4-9-19(18)24/h2-5,7-10,13,27H,6,11-12,14-16H2,1H3
• InChIKey: SXCXAJWIFHWUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5473206
• LogD (pH = 7.4): 3.5473206
• Log P: 3.5473206
• 摩尔折射率: 108.4893 cm^3
• 极化性: 42.15383 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.17
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4