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

• ChemBase编号: 701153
• 分子式: C28H33FN2O3S
• 平均质量: 496.6366232
• 单一同位素质量: 496.21959215
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-30(28(33)24-11-16-35-20-24)27(18-23-6-2-3-8-26(23)29)22-9-12-31(13-10-22)19-21-5-4-7-25(17-21)34-15-14-32/h2-8,11,16-17,20,22,27,32H,9-10,12-15,18-19H2,1H3
• InChIKey: GMUKFTJMNIHTKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7671171
• LogD (pH = 7.4): 3.5206017
• Log P: 4.63139
• 摩尔折射率: 138.927 cm^3
• 极化性: 53.01689 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 10