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

• ChemBase编号: 398954
• 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)Nc2cc(c3cc(OC)ccc3)ccc2)CC1)C(=O)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C26H28N2O3S/c1-18(29)25-13-19(17-32-25)16-28-11-9-20(10-12-28)26(30)27-23-7-3-5-21(14-23)22-6-4-8-24(15-22)31-2/h3-8,13-15,17,20H,9-12,16H2,1-2H3,(H,27,30)
• InChIKey: YJMUSLNQFAGDBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.846466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6430304
• LogD (pH = 7.4): 4.1544113
• Log P: 4.3821383
• 摩尔折射率: 130.152 cm^3
• 极化性: 50.67642 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: 4.06
• LOG S: -5.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6