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

• ChemBase编号: 610634
• 分子式: C20H25NO3S
• 平均质量: 359.4824
• 单一同位素质量: 359.15551467
• SMILES: c1(C(=O)C2CN(Cc3c(ccc(c3)OC)OC)CCC2)c(ccs1)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)C(=O)c1sccc1C)OC
• InChI: InChI=1S/C20H25NO3S/c1-14-8-10-25-20(14)19(22)15-5-4-9-21(12-15)13-16-11-17(23-2)6-7-18(16)24-3/h6-8,10-11,15H,4-5,9,12-13H2,1-3H3
• InChIKey: ZZRMLNXVUYPBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57847
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2416756
• LogD (pH = 7.4): 3.7690282
• Log P: 4.00886
• 摩尔折射率: 101.5032 cm^3
• 极化性: 39.118984 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: 4.42
• LOG S: -3.09
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4