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

• ChemBase编号: 470650
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1[nH]ccc1
• Canonical SMILES: CN(CCN(C(=O)c1[nH]ccc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O/c1-25(2)13-14-27(22(28)21-10-5-11-24-21)16-18-7-6-12-26(15-18)17-19-8-3-4-9-20(19)23/h3-5,8-11,18,24H,6-7,12-17H2,1-2H3
• InChIKey: XEZAKLRQDJWHPE-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-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.758538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7147746
• LogD (pH = 7.4): 0.8118297
• Log P: 2.6859066
• 摩尔折射率: 112.5845 cm^3
• 极化性: 42.69532 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: 1.06
• LOG S: -2.92
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 8