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

• ChemBase编号: 384011
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cc1ccsc1C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3OS/c1-13-8-10-24-19(13)18(23)14-5-4-9-22(11-14)12-17-20-15-6-2-3-7-16(15)21-17/h2-3,6-8,10,14H,4-5,9,11-12H2,1H3,(H,20,21)
• InChIKey: QFTXRCOSXKGFQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4803915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6686873
• LogD (pH = 7.4): 3.6347272
• Log P: 3.6836271
• 摩尔折射率: 96.8143 cm^3
• 极化性: 38.40865 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.8
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4