3-(3-methylthiophene-2-carbonyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase编号: 548596
• 分子式: C19H21N3OS2
• 平均质量: 371.51954
• 单一同位素质量: 371.11260431
• SMILES: n1(c2nccs2)c(CN2CC(C(=O)c3c(ccs3)C)CCC2)ccc1
• Canonical SMILES: Cc1ccsc1C(=O)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C19H21N3OS2/c1-14-6-10-24-18(14)17(23)15-4-2-8-21(12-15)13-16-5-3-9-22(16)19-20-7-11-25-19/h3,5-7,9-11,15H,2,4,8,12-13H2,1H3
• InChIKey: BNXSBONSMRGROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylthiophene-2-carbonyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC传统名: 3-(3-methylthiophene-2-carbonyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• 别名: (3-methyl-2-thienyl)(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.577812
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7166364
• LogD (pH = 7.4): 4.2791624
• Log P: 4.548765
• 摩尔折射率: 112.8884 cm^3
• 极化性: 39.18092 Å^3
• 极化表面积: 38.13 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: 3.96
• LOG S: -3.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5