1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 824284
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H25N5O/c1-14-4-2-6-17-19(14)24-20(23-17)16-8-10-25(11-9-16)18(26)7-3-5-15-12-21-22-13-15/h2,4,6,12-13,16H,3,5,7-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GLXCXTHPSXIQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 4-methyl-2-{1-[4-(1H-pyrazol-4-yl)butanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.261297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2815812
• LogD (pH = 7.4): 2.6299467
• Log P: 2.6371715
• 摩尔折射率: 102.0592 cm^3
• 极化性: 39.86588 Å^3
• 极化表面积: 77.67 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: 2.7
• LOG S: -4.07
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5