N-(1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 357682
• 分子式: C27H31FN2O2S
• 平均质量: 466.6106432
• 单一同位素质量: 466.20902746
• SMILES: C(=O)(N(C(C1CCN(Cc2c(cc(cc2)OC)F)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C27H31FN2O2S/c1-29(27(31)26-9-6-16-33-26)25(17-20-7-4-3-5-8-20)21-12-14-30(15-13-21)19-22-10-11-23(32-2)18-24(22)28/h3-11,16,18,21,25H,12-15,17,19H2,1-2H3
• InChIKey: CPKLCKLJLMTIRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.251326
• LogD (pH = 7.4): 4.9628243
• Log P: 5.453932
• 摩尔折射率: 132.4188 cm^3
• 极化性: 50.552822 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: 4.92
• LOG S: -4.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7