N-(4-methoxy-2-methylphenyl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 430214
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1cscc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C21H26N2O3S/c1-15-12-18(26-2)6-7-19(15)22-20(24)8-5-16-4-3-10-23(13-16)21(25)17-9-11-27-14-17/h6-7,9,11-12,14,16H,3-5,8,10,13H2,1-2H3,(H,22,24)
• InChIKey: VWYKHTXBDQZPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-thienylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6259665
• LogD (pH = 7.4): 3.6259668
• Log P: 3.6259668
• 摩尔折射率: 109.2983 cm^3
• 极化性: 40.914013 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5