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

• ChemBase编号: 513523
• 分子式: C28H34N2O3S
• 平均质量: 478.64616
• 单一同位素质量: 478.22901396
• SMILES: C(=O)(N(C(C1CCN(Cc2cc(OCCO)ccc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C28H34N2O3S/c1-29(28(32)27-11-6-18-34-27)26(20-22-7-3-2-4-8-22)24-12-14-30(15-13-24)21-23-9-5-10-25(19-23)33-17-16-31/h2-11,18-19,24,26,31H,12-17,20-21H2,1H3
• InChIKey: DZBLHVNZJRADLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N-methylthiophene-2-carboxamide
• 别名: N-(1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-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): 1.7202958
• LogD (pH = 7.4): 3.4658735
• Log P: 4.6211276
• 摩尔折射率: 138.4947 cm^3
• 极化性: 53.363506 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: 3.77
• LOG S: -4.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 10