3-(2H-1,3-benzodioxole-5-carbonyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine

• ChemBase编号: 492501
• 分子式: C22H23NO4S
• 平均质量: 397.48732
• 单一同位素质量: 397.13477922
• SMILES: c1(C(=O)N2CC(C(=O)c3cc4c(OCO4)cc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C22H23NO4S/c24-21(14-7-8-18-19(10-14)27-13-26-18)15-4-3-9-23(11-15)22(25)17-12-28-20-6-2-1-5-16(17)20/h7-8,10,12,15H,1-6,9,11,13H2
• InChIKey: NTJWKQNTKYYUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine
• 别名: 1,3-benzodioxol-5-yl[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.392645
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.242864
• LogD (pH = 7.4): 4.2428646
• Log P: 4.2428646
• 摩尔折射率: 107.2678 cm^3
• 极化性: 40.764275 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.94
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3