N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 373999
• 分子式: C27H31FN2O3S
• 平均质量: 482.6100432
• 单一同位素质量: 482.20394208
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)C)c1sccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F)O
• InChI: InChI=1S/C27H31FN2O3S/c1-29(27(32)26-8-5-15-34-26)24(17-20-6-3-4-7-23(20)28)19-11-13-30(14-12-19)18-21-16-22(33-2)9-10-25(21)31/h3-10,15-16,19,24,31H,11-14,17-18H2,1-2H3
• InChIKey: IFUKWZYBHCRQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.53033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9900303
• LogD (pH = 7.4): 3.5997405
• Log P: 4.549768
• 摩尔折射率: 134.3997 cm^3
• 极化性: 51.16809 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.62
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7