N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 545862
• 分子式: C27H31FN2O3S
• 平均质量: 482.6100432
• 单一同位素质量: 482.20394208
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F)O
• InChI: InChI=1S/C27H31FN2O3S/c1-29(27(32)21-11-14-34-18-21)25(16-20-5-3-4-6-24(20)28)19-9-12-30(13-10-19)17-22-15-23(33-2)7-8-26(22)31/h3-8,11,14-15,18-19,25,31H,9-10,12-13,16-17H2,1-2H3
• InChIKey: RRFNPZLFKFJLRK-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-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]ethyl}-N-methyl-3-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): 1.8575908
• LogD (pH = 7.4): 3.4673011
• Log P: 4.4173284
• 摩尔折射率: 134.6156 cm^3
• 极化性: 51.162594 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: -5.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7