N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 679289
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)c[nH]cc1
• Canonical SMILES: CN(CCN(C(=O)c1cc[nH]c1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O/c1-25(2)12-13-27(22(28)19-9-10-24-14-19)16-18-6-5-11-26(15-18)17-20-7-3-4-8-21(20)23/h3-4,7-10,14,18,24H,5-6,11-13,15-17H2,1-2H3
• InChIKey: HPZNIKKZOWTSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.705312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5898094
• LogD (pH = 7.4): 0.93328303
• Log P: 2.7659056
• 摩尔折射率: 112.707 cm^3
• 极化性: 42.69476 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.24
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 8