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

• ChemBase编号: 558663
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)c([nH]cc1)C
• Canonical SMILES: CCN(C(=O)c1cc[nH]c1C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H30FN3O/c1-3-26(22(27)21-9-11-24-17(21)2)16-19-7-5-12-25(15-19)13-10-18-6-4-8-20(23)14-18/h4,6,8-9,11,14,19,24H,3,5,7,10,12-13,15-16H2,1-2H3
• InChIKey: IQOZNDDYJZAOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022323
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6274204
• LogD (pH = 7.4): 2.355163
• Log P: 3.5922916
• 摩尔折射率: 109.3412 cm^3
• 极化性: 41.01649 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.29
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7