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

• ChemBase编号: 490467
• 分子式: C21H29FN2O
• 平均质量: 344.4661632
• 单一同位素质量: 344.22639178
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1[nH]c2c(c1C)cc(cc2)F)CC=C(C)C
• InChI: InChI=1S/C21H29FN2O/c1-15(2)7-9-21(14-25)8-4-10-24(13-21)12-20-16(3)18-11-17(22)5-6-19(18)23-20/h5-7,11,23,25H,4,8-10,12-14H2,1-3H3
• InChIKey: VFIVNUFVUBOTNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053802
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1071749
• LogD (pH = 7.4): 2.8187592
• Log P: 4.1172433
• 摩尔折射率: 102.8103 cm^3
• 极化性: 40.23349 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: 4.37
• LOG S: -4.44
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5