N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 358840
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c([nH]cc1)C
• Canonical SMILES: COCCN(C(=O)c1cc[nH]c1C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H30FN3O2/c1-17-20(7-10-24-17)22(27)26(13-14-28-2)15-18-8-11-25(12-9-18)16-19-5-3-4-6-21(19)23/h3-7,10,18,24H,8-9,11-16H2,1-2H3
• InChIKey: FMUACMKGQDGKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-2-methyl-1H-pyrrole-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)-2-methyl-1H-pyrrole-3-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.55
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 1.79

JChem

• 摩尔折射率: 110.9799 cm^3
• 极化性: 41.790634 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.0176525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36853436
• LogD (pH = 7.4): 2.135119
• Log P: 2.8582902