4-hydroxy-1-(5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 728477
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: c1(sc2c(c1)CC(CC2)CCC)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: CCCC1CCc2c(C1)cc(s2)C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C18H25NO4S/c1-2-3-12-4-5-14-13(10-12)11-15(24-14)16(20)19-8-6-18(23,7-9-19)17(21)22/h11-12,23H,2-10H2,1H3,(H,21,22)
• InChIKey: MEPLAKFLCFOJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(5-propyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(5-propyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.773561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2414228
• LogD (pH = 7.4): -0.3051664
• Log P: 2.9691596
• 摩尔折射率: 92.8393 cm^3
• 极化性: 35.356503 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4