2-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 404205
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: C(=O)(c1c(ccs1)C)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3OS/c1-13-8-10-24-18(13)19(23)22-9-4-5-14(12-22)11-17-20-15-6-2-3-7-16(15)21-17/h2-3,6-8,10,14H,4-5,9,11-12H2,1H3,(H,20,21)
• InChIKey: DGTXXHKUTXHNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-({1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4080067
• LogD (pH = 7.4): 3.6390877
• Log P: 3.6431212
• 摩尔折射率: 96.5064 cm^3
• 极化性: 37.81445 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.47
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3