N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 374298
• 分子式: C23H30N2O4S
• 平均质量: 430.5603
• 单一同位素质量: 430.19262845
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)Cc1sccc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)Cc1cccs1
• InChI: InChI=1S/C23H30N2O4S/c1-28-19-9-8-18(21(13-19)29-2)15-24-22(26)10-7-17-5-3-11-25(16-17)23(27)14-20-6-4-12-30-20/h4,6,8-9,12-13,17H,3,5,7,10-11,14-16H2,1-2H3,(H,24,26)
• InChIKey: GGBVJDUAWVGPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[2-(thiophen-2-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(2-thienylacetyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.312599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7743835
• LogD (pH = 7.4): 2.7743835
• Log P: 2.7743835
• 摩尔折射率: 117.61 cm^3
• 极化性: 45.56852 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.65
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7