1-(3-methylthiophene-2-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 425781
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: C(=O)(c1c(ccs1)C)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C21H25NO3S/c1-14(2)25-18-8-4-6-16(12-18)19(23)17-7-5-10-22(13-17)21(24)20-15(3)9-11-26-20/h4,6,8-9,11-12,14,17H,5,7,10,13H2,1-3H3
• InChIKey: IMRXAZKHWQTPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylthiophene-2-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• 别名: (3-isopropoxyphenyl){1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.242138
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2965097
• LogD (pH = 7.4): 4.2965097
• Log P: 4.2965097
• 摩尔折射率: 104.5365 cm^3
• 极化性: 39.758842 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.93
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4