3-[1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]phenol

• ChemBase编号: 717254
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C21H21FN2O2/c1-13-17-6-3-7-18(22)20(17)23-19(13)21(26)24-10-8-14(9-11-24)15-4-2-5-16(25)12-15/h2-7,12,14,23,25H,8-11H2,1H3
• InChIKey: UCIWYVAOLSAIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]phenol
• IUPAC传统名: 3-[1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]phenol
• 别名: 3-{1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.452854
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9137003
• LogD (pH = 7.4): 3.9099443
• Log P: 3.9137485
• 摩尔折射率: 99.9179 cm^3
• 极化性: 38.464478 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.16
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2