1-(5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 767485
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H25NO3S/c1-15(23)19-11-12-20(26-19)21(24)22-13-3-4-17(14-22)6-5-16-7-9-18(25-2)10-8-16/h7-12,17H,3-6,13-14H2,1-2H3
• InChIKey: RLUYJNXTFVZNBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.68685
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9548156
• LogD (pH = 7.4): 3.9548156
• Log P: 3.9548156
• 摩尔折射率: 104.3804 cm^3
• 极化性: 39.783398 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.23
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5