1-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 651318
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C21H25FN2O3/c1-13-19(14(2)23-20(13)15(3)25)21(26)24-10-4-5-16(11-24)12-27-18-8-6-17(22)7-9-18/h6-9,16,23H,4-5,10-12H2,1-3H3
• InChIKey: VOIKFCCQYFLSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-[4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.470736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.838824
• LogD (pH = 7.4): 2.8388212
• Log P: 2.8388243
• 摩尔折射率: 103.0796 cm^3
• 极化性: 38.419872 Å^3
• 极化表面积: 62.4 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: 2.95
• LOG S: -4.44
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5