1-{5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 566515
• 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)C1CN(C(=O)c2sc(cc2)C(=O)C)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H21N3O2S/c1-12-5-3-7-15-18(12)22-19(21-15)14-6-4-10-23(11-14)20(25)17-9-8-16(26-17)13(2)24/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,21,22)
• InChIKey: IZCDNIONRAPEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.236082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.880831
• LogD (pH = 7.4): 3.2157547
• Log P: 3.2225604
• 摩尔折射率: 102.0412 cm^3
• 极化性: 39.730305 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: 2.68
• LOG S: -4.17
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3