1-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 364207
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: c1(scc(c1)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)C(=O)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H27NO3S/c1-14-8-19(9-15(2)22(14)26-4)21(25)18-6-5-7-23(12-18)11-17-10-20(16(3)24)27-13-17/h8-10,13,18H,5-7,11-12H2,1-4H3
• InChIKey: QQOCDHUQMCACCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.9072075
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8845825
• LogD (pH = 7.4): 4.132756
• Log P: 4.2376003
• 摩尔折射率: 110.484 cm^3
• 极化性: 42.109413 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: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.8
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5