1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 398367
• 分子式: C21H22FNO2
• 平均质量: 339.4032832
• 单一同位素质量: 339.16345717
• SMILES: C(=O)(C1c2c(CC1)cccc2)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C21H22FNO2/c22-17-8-6-16(7-9-17)21(25)11-13-23(14-12-21)20(24)19-10-5-15-3-1-2-4-18(15)19/h1-4,6-9,19,25H,5,10-14H2
• InChIKey: KBDLTIIRAPOUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-(2,3-dihydro-1H-indene-1-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9530885
• LogD (pH = 7.4): 2.9530885
• Log P: 2.9530888
• 摩尔折射率: 95.2376 cm^3
• 极化性: 36.507614 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.28
• LOG S: -4.48
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2