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

• ChemBase编号: 389099
• 分子式: C22H30FN3OS
• 平均质量: 403.5565032
• 单一同位素质量: 403.20936182
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1sccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccs1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H30FN3OS/c1-24(2)12-13-26(22(27)21-10-6-14-28-21)16-18-7-5-11-25(15-18)17-19-8-3-4-9-20(19)23/h3-4,6,8-10,14,18H,5,7,11-13,15-17H2,1-2H3
• InChIKey: XDBDLABDMNGQND-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-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7068415
• LogD (pH = 7.4): 1.8108145
• Log P: 3.5989027
• 摩尔折射率: 114.8381 cm^3
• 极化性: 43.654552 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: -1.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7