{1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 779042
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C21H24FN3O/c1-14-17-12-16(22)5-6-18(17)24-20(14)13-25-10-7-15(8-11-25)21(26)19-4-2-3-9-23-19/h2-6,9,12,15,21,24,26H,7-8,10-11,13H2,1H3
• InChIKey: BNIUIPYJYSGDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.551816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4259913
• LogD (pH = 7.4): 2.22713
• Log P: 3.1684182
• 摩尔折射率: 101.0434 cm^3
• 极化性: 39.94574 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 2.28
• LOG S: -1.42
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4