1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 584737
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nn(c(c1)C)CC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N5O/c1-14-10-15(2)25(23-14)13-20(26)24-9-5-6-16(12-24)11-19-21-17-7-3-4-8-18(17)22-19/h3-4,7-8,10,16H,5-6,9,11-13H2,1-2H3,(H,21,22)
• InChIKey: HYTKADSVWZAERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 2-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5583787
• LogD (pH = 7.4): 1.7919452
• Log P: 1.7960105
• 摩尔折射率: 112.0483 cm^3
• 极化性: 39.784195 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.79
• LOG S: -4.14
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4