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

• ChemBase编号: 348810
• 分子式: C27H32N2O2S
• 平均质量: 448.62018
• 单一同位素质量: 448.21844927
• SMILES: C(=O)(N(C(C1CCN(Cc2c(OC)cccc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N2O2S/c1-28(27(30)26-13-8-18-32-26)24(19-21-9-4-3-5-10-21)22-14-16-29(17-15-22)20-23-11-6-7-12-25(23)31-2/h3-13,18,22,24H,14-17,19-20H2,1-2H3
• InChIKey: NQSDSQKWWLELSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(2-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): 2.5128744
• LogD (pH = 7.4): 4.277032
• Log P: 5.3112297
• 摩尔折射率: 132.2024 cm^3
• 极化性: 50.91018 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: 4.64
• LOG S: -4.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7