N-methyl-N-(1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)thiophene-2-carboxamide

• ChemBase编号: 544960
• 分子式: C28H32N2O3S
• 平均质量: 476.63028
• 单一同位素质量: 476.21336389
• SMILES: C(=O)(N(C(C1CCN(C(=O)COc2ccc(cc2)C)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N2O3S/c1-21-10-12-24(13-11-21)33-20-27(31)30-16-14-23(15-17-30)25(19-22-7-4-3-5-8-22)29(2)28(32)26-9-6-18-34-26/h3-13,18,23,25H,14-17,19-20H2,1-2H3
• InChIKey: ZTJUNXKBAMRWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-2-phenylethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-(1-{1-[(4-methylphenoxy)acetyl]-4-piperidinyl}-2-phenylethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 16.586504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.001647
• LogD (pH = 7.4): 5.001647
• Log P: 5.001647
• 摩尔折射率: 136.4011 cm^3
• 极化性: 52.35157 Å^3
• 极化表面积: 49.85 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: 4.22
• LOG S: -5.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8