1-[(5-acetylthiophen-3-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 604417
• 分子式: C26H28N2O3S
• 平均质量: 448.57712
• 单一同位素质量: 448.18206377
• SMILES: c1(scc(c1)CN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1)C(=O)C
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C26H28N2O3S/c1-18(29)25-14-19(17-32-25)16-28-12-10-20(11-13-28)26(30)27-24-9-4-3-8-23(24)21-6-5-7-22(15-21)31-2/h3-9,14-15,17,20H,10-13,16H2,1-2H3,(H,27,30)
• InChIKey: ZPENVHBZSARZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-acetylthiophen-3-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-acetylthiophen-3-yl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(5-acetyl-3-thienyl)methyl]-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.344659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6494532
• LogD (pH = 7.4): 4.1571136
• Log P: 4.3821383
• 摩尔折射率: 130.152 cm^3
• 极化性: 50.678802 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6