ethyl 1-{[(1H-1,3-benzodiazol-2-yl)carbamoyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 445724
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1CC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N4O3/c1-2-24-16(23)14-9-5-6-10-21(14)11-15(22)20-17-18-12-7-3-4-8-13(12)19-17/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H2,18,19,20,22)
• InChIKey: XZSRTEIOARUXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[(1H-1,3-benzodiazol-2-yl)carbamoyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{[(1H-1,3-benzodiazol-2-yl)carbamoyl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.552724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9577852
• LogD (pH = 7.4): 2.1107275
• Log P: 2.1159706
• 摩尔折射率: 90.2234 cm^3
• 极化性: 35.824993 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.39
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6