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

• ChemBase编号: 836739
• 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)c2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H21N3O2S/c1-12-5-3-7-16-18(12)22-19(21-16)14-6-4-8-23(10-14)20(25)15-9-17(13(2)24)26-11-15/h3,5,7,9,11,14H,4,6,8,10H2,1-2H3,(H,21,22)
• InChIKey: WVPZFAQTEDEECI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.236332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7483914
• LogD (pH = 7.4): 3.0833154
• Log P: 3.090121
• 摩尔折射率: 102.2571 cm^3
• 极化性: 39.724644 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: 2.48
• LOG S: -4.0
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3