1-ethyl-5-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 743011
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)C2CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-3-24-14-16(8-9-19(24)26)21(27)25-12-10-15(11-13-25)20-22-17-6-4-5-7-18(17)23(20)2/h4-7,15-16H,3,8-14H2,1-2H3
• InChIKey: JWAYWMLYEKAXHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2071537
• LogD (pH = 7.4): 1.3647346
• Log P: 1.367206
• 摩尔折射率: 104.2498 cm^3
• 极化性: 41.30236 Å^3
• 极化表面积: 58.44 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: 2.13
• LOG S: -3.71
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3