N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 542167
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c2c([nH]c1CNC(=O)C1CCN(CC1)C(C)C)ccc(c2C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H28N4O/c1-12(2)23-9-7-15(8-10-23)19(24)20-11-17-21-16-6-5-13(3)14(4)18(16)22-17/h5-6,12,15H,7-11H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: LQUSIINSXHOWGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2480345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.255848
• LogD (pH = 7.4): 0.49584353
• Log P: 2.564137
• 摩尔折射率: 97.1888 cm^3
• 极化性: 38.609776 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4