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

• ChemBase编号: 566247
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H28N2O3S/c1-15-10-12-28-21(15)22(26)24-11-4-5-17(14-24)6-9-20(25)23-19-8-7-18(27-3)13-16(19)2/h7-8,10,12-13,17H,4-6,9,11,14H2,1-3H3,(H,23,25)
• InChIKey: ZHHGDLZMRWDZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-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): 4.2718277
• LogD (pH = 7.4): 4.2718277
• Log P: 4.2718277
• 摩尔折射率: 114.1236 cm^3
• 极化性: 42.674454 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: 2.99
• LOG S: -5.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5