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

• ChemBase编号: 428021
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)c2sc(cc2)C(=O)C)CC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-13(24)17-7-8-18(26-17)20(25)23-11-9-14(10-12-23)19-21-15-5-3-4-6-16(15)22(19)2/h3-8,14H,9-12H2,1-2H3
• InChIKey: XOJOJCFYSLZHHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686908
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.616856
• LogD (pH = 7.4): 2.7744365
• Log P: 2.7769077
• 摩尔折射率: 102.0507 cm^3
• 极化性: 39.727386 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 2.65
• LOG S: -4.14
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3