N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 485372
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c([nH]c2c1ccc(c2C)C)CCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C20H30N4O/c1-13(2)24-11-8-16(9-12-24)20(25)21-10-7-18-22-17-6-5-14(3)15(4)19(17)23-18/h5-6,13,16H,7-12H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: OEBZTEBSOKGGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.397101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2452799
• LogD (pH = 7.4): 0.7203092
• Log P: 2.8011498
• 摩尔折射率: 101.8882 cm^3
• 极化性: 40.455772 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.45
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5