3-(2-fluorophenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 457449
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CCc2c(F)cccc2)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C20H29FN2O2/c21-19-6-2-1-4-17(19)7-8-20(25)23-11-3-5-18(14-23)22-12-9-16(15-24)10-13-22/h1-2,4,6,16,18,24H,3,5,7-15H2
• InChIKey: RKMVDYZDLLTAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: {1'-[3-(2-fluorophenyl)propanoyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95116687
• LogD (pH = 7.4): 0.741921
• Log P: 2.1015437
• 摩尔折射率: 97.5712 cm^3
• 极化性: 37.663536 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5