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

• ChemBase编号: 597868
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H23FN2O2/c1-12-18(13(2)22-19(12)14(3)24)20(25)23-10-5-4-9-17(23)15-7-6-8-16(21)11-15/h6-8,11,17,22H,4-5,9-10H2,1-3H3
• InChIKey: IBHLHMUSEHIDDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.454522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3190618
• LogD (pH = 7.4): 3.3190587
• Log P: 3.319062
• 摩尔折射率: 96.801 cm^3
• 极化性: 35.878536 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.18
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3