1-{5-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 445519
• 分子式: C21H23NO4S
• 平均质量: 385.47662
• 单一同位素质量: 385.13477922
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H23NO4S/c1-13-11-16(26-3)6-7-17(13)20(24)15-5-4-10-22(12-15)21(25)19-9-8-18(27-19)14(2)23/h6-9,11,15H,4-5,10,12H2,1-3H3
• InChIKey: VLOZRPDQOILTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[3-(4-methoxy-2-methylbenzoyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.6823015
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.213214
• LogD (pH = 7.4): 3.213214
• Log P: 3.213214
• 摩尔折射率: 105.556 cm^3
• 极化性: 39.860023 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.79
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4