3-(3-methylthiophene-2-carbonyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine

• ChemBase编号: 723186
• 分子式: C21H27NO4S
• 平均质量: 389.50838
• 单一同位素质量: 389.16607935
• SMILES: c1(C(=O)C2CN(Cc3c(cc(c(c3)OC)OC)OC)CCC2)c(ccs1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)C(=O)c1sccc1C)OC
• InChI: InChI=1S/C21H27NO4S/c1-14-7-9-27-21(14)20(23)15-6-5-8-22(12-15)13-16-10-18(25-3)19(26-4)11-17(16)24-2/h7,9-11,15H,5-6,8,12-13H2,1-4H3
• InChIKey: LRCZVYRIWBBFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylthiophene-2-carbonyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(3-methylthiophene-2-carbonyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• 别名: (3-methyl-2-thienyl)[1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.57847
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.308942
• LogD (pH = 7.4): 3.6956308
• Log P: 3.8511887
• 摩尔折射率: 107.9664 cm^3
• 极化性: 41.647045 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.19
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4