3-(4-fluorophenoxymethyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase编号: 718054
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: C(=O)(c1n(ccc1)C)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C18H21FN2O2/c1-20-10-3-5-17(20)18(22)21-11-2-4-14(12-21)13-23-16-8-6-15(19)7-9-16/h3,5-10,14H,2,4,11-13H2,1H3
• InChIKey: LWUMGCUPANMYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.79187
• LogD (pH = 7.4): 2.79187
• Log P: 2.79187
• 摩尔折射率: 87.3826 cm^3
• 极化性: 32.89751 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.98
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4