3-(3,4-dimethoxybenzoyl)-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 412470
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: C(=O)(C1CN(Cc2cscc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C19H23NO3S/c1-22-17-6-5-15(10-18(17)23-2)19(21)16-4-3-8-20(12-16)11-14-7-9-24-13-14/h5-7,9-10,13,16H,3-4,8,11-12H2,1-2H3
• InChIKey: SSQYWVCICUXZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-(thiophen-3-ylmethyl)piperidine
• 别名: (3,4-dimethoxyphenyl)[1-(3-thienylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.540417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9327177
• LogD (pH = 7.4): 2.6921983
• Log P: 3.3629992
• 摩尔折射率: 96.6779 cm^3
• 极化性: 37.34676 Å^3
• 极化表面积: 38.77 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: 3.68
• LOG S: -2.56
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4