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

• ChemBase编号: 668655
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c2c([nH]c1CNC(=O)CCCN1CCCCC1)ccc(c2C)C
• Canonical SMILES: O=C(NCc1nc2c([nH]1)ccc(c2C)C)CCCN1CCCCC1
• InChI: InChI=1S/C19H28N4O/c1-14-8-9-16-19(15(14)2)22-17(21-16)13-20-18(24)7-6-12-23-10-4-3-5-11-23/h8-9H,3-7,10-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: DKTMVGCTLMMCSE-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]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.249805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2595268
• LogD (pH = 7.4): 0.45949283
• Log P: 2.5716667
• 摩尔折射率: 97.3205 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6