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

• ChemBase编号: 408466
• 分子式: C22H30FN3OS
• 平均质量: 403.5565032
• 单一同位素质量: 403.20936182
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)cscc1
• Canonical SMILES: CN(CCN(C(=O)c1ccsc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H30FN3OS/c1-24(2)11-12-26(22(27)20-9-13-28-17-20)15-18-6-5-10-25(14-18)16-19-7-3-4-8-21(19)23/h3-4,7-9,13,17-18H,5-6,10-12,14-16H2,1-2H3
• InChIKey: GTBAVGKKIMWVSV-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)thiophene-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8670213
• LogD (pH = 7.4): 1.6538496
• Log P: 3.4664633
• 摩尔折射率: 115.054 cm^3
• 极化性: 43.64903 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.67
• LOG S: -2.63
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7