N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 839480
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(CC(CCNC(=O)c2cc3nc[nH]c3cc2)CCC1)C(C)C
• Canonical SMILES: CC(N1CCCC(C1)CCNC(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C18H26N4O/c1-13(2)22-9-3-4-14(11-22)7-8-19-18(23)15-5-6-16-17(10-15)21-12-20-16/h5-6,10,12-14H,3-4,7-9,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: IFFGRKLNPWMNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(1-isopropylpiperidin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(1-isopropylpiperidin-3-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.766964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5163622
• LogD (pH = 7.4): -0.48741078
• Log P: 1.9382617
• 摩尔折射率: 92.9811 cm^3
• 极化性: 36.707096 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: 2.14
• LOG S: -3.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5