1-{4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 640753
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc(sc2)C(=O)C)CC1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H21N3O2S/c1-12-4-3-5-16-18(12)22-19(21-16)14-6-8-23(9-7-14)20(25)15-10-17(13(2)24)26-11-15/h3-5,10-11,14H,6-9H2,1-2H3,(H,21,22)
• InChIKey: VVQYPMZXTICAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.263747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5787673
• LogD (pH = 7.4): 2.9269907
• Log P: 2.9342136
• 摩尔折射率: 102.4111 cm^3
• 极化性: 39.724716 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3