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

• ChemBase编号: 659324
• 分子式: C25H28N2O3S
• 平均质量: 436.56642
• 单一同位素质量: 436.18206377
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)sc2c(c1)cccc2
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C25H28N2O3S/c1-17-14-20(30-2)10-11-21(17)26-24(28)12-9-18-6-5-13-27(16-18)25(29)23-15-19-7-3-4-8-22(19)31-23/h3-4,7-8,10-11,14-15,18H,5-6,9,12-13,16H2,1-2H3,(H,26,28)
• InChIKey: JSKAVCCOKWGXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(1-benzothien-2-ylcarbonyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)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): 4.853989
• LogD (pH = 7.4): 4.853989
• Log P: 4.853989
• 摩尔折射率: 125.3167 cm^3
• 极化性: 48.420338 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: 3.87
• LOG S: -6.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5