3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 754566
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C22H25FN2O3/c23-17-7-9-18(10-8-17)28-14-15-4-3-11-25(13-15)22(27)19-12-16-5-1-2-6-20(16)24-21(19)26/h7-10,12,15H,1-6,11,13-14H2,(H,24,26)
• InChIKey: OIWDTSPWBSZHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4903822
• LogD (pH = 7.4): 2.4902792
• Log P: 2.4903843
• 摩尔折射率: 106.0789 cm^3
• 极化性: 39.897953 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.8
• LOG S: -4.39
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4