N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 472466
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)CCCN1CCCCC1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)ccc(c2)C)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H28N4O/c1-14-8-9-16-17(13-14)22-19(21-16)15(2)20-18(24)7-6-12-23-10-4-3-5-11-23/h8-9,13,15H,3-7,10-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: NWURUBMALCPVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 11.671822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.002946
• LogD (pH = 7.4): 0.52096784
• Log P: 2.6270096
• 摩尔折射率: 96.7732 cm^3
• 极化性: 38.689182 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.97
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6