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

• ChemBase编号: 404416
• 分子式: C27H31FN2O2S
• 平均质量: 466.6106432
• 单一同位素质量: 466.20902746
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C27H31FN2O2S/c1-29(27(31)23-12-15-33-19-23)26(17-22-7-3-4-9-25(22)28)21-10-13-30(14-11-21)18-20-6-5-8-24(16-20)32-2/h3-9,12,15-16,19,21,26H,10-11,13-14,17-18H2,1-2H3
• InChIKey: YZJJTEWWSXEVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4541104
• LogD (pH = 7.4): 4.206981
• Log P: 5.321492
• 摩尔折射率: 132.6347 cm^3
• 极化性: 50.54718 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7