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

• ChemBase编号: 515477
• 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(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cc(n(c1C)C)C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C23H32FN3O/c1-17-15-21(18(2)26(17)4)23(28)25(3)16-19-9-12-27(13-10-19)14-11-20-7-5-6-8-22(20)24/h5-8,15,19H,9-14,16H2,1-4H3
• InChIKey: VPOCTDZFWODCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1,2,5-tetramethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1,2,5-tetramethylpyrrole-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-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): 0.7045686
• LogD (pH = 7.4): 2.4472692
• Log P: 3.6171641
• 摩尔折射率: 114.7378 cm^3
• 极化性: 42.699764 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: 3.22
• LOG S: -4.76
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6