ethyl 4-{[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 390423
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c2c([nH]c1CCNC1CCN(C(=O)OCC)CC1)ccc(c2C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H28N4O2/c1-4-25-19(24)23-11-8-15(9-12-23)20-10-7-17-21-16-6-5-13(2)14(3)18(16)22-17/h5-6,15,20H,4,7-12H2,1-3H3,(H,21,22)
• InChIKey: CCKAEQRCMKOWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.183557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6140102
• LogD (pH = 7.4): -0.03665004
• Log P: 2.3846743
• 摩尔折射率: 98.4198 cm^3
• 极化性: 39.205803 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6