1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine

• ChemBase编号: 616758
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O/c1-4-24-15(2)13-20(16(24)3)21(25)23-11-9-18(10-12-23)14-17-5-7-19(22)8-6-17/h5-8,13,18H,4,9-12,14H2,1-3H3
• InChIKey: ZJQYYUMSYCPKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(4-fluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.1891885
• LogD (pH = 7.4): 4.189189
• Log P: 4.189189
• 摩尔折射率: 101.2363 cm^3
• 极化性: 37.489395 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.04
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4