4-methyl-2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 593210
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc(sc2)C)CC1
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H21N3OS/c1-12-4-3-5-16-17(12)21-18(20-16)14-6-8-22(9-7-14)19(23)15-10-13(2)24-11-15/h3-5,10-11,14H,6-9H2,1-2H3,(H,20,21)
• InChIKey: NSGLUZXAOPVNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(5-methylthiophene-3-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(5-methyl-3-thienyl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5345411
• LogD (pH = 7.4): 3.8827646
• Log P: 3.8899875
• 摩尔折射率: 97.2805 cm^3
• 极化性: 37.73418 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 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: 2