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

• ChemBase编号: 662954
• 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(c(OC)ccc2)O)CC1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C27H31FN2O3S/c1-29(27(32)25-11-6-16-34-25)23(17-20-7-3-4-9-22(20)28)19-12-14-30(15-13-19)18-21-8-5-10-24(33-2)26(21)31/h3-11,16,19,23,31H,12-15,17-18H2,1-2H3
• InChIKey: QXCGNCXEEWRSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.589317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9727355
• LogD (pH = 7.4): 3.571539
• Log P: 4.5681963
• 摩尔折射率: 134.3997 cm^3
• 极化性: 51.170483 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: 4.0
• LOG S: -4.68
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7