N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 544315
• 分子式: C23H32FN3O
• 平均质量: 385.5180832
• 单一同位素质量: 385.25294088
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(n(c1C)C)C)C
• InChI: InChI=1S/C23H32FN3O/c1-17-14-22(18(2)26(17)4)23(28)25(3)15-20-6-5-12-27(16-20)13-11-19-7-9-21(24)10-8-19/h7-10,14,20H,5-6,11-13,15-16H2,1-4H3
• InChIKey: CWEJQYHGJVMDQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethylpyrrole-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1,2,5-tetramethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.45507634
• LogD (pH = 7.4): 2.0459378
• Log P: 3.658721
• 摩尔折射率: 114.639 cm^3
• 极化性: 42.698013 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.73
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6