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

• ChemBase编号: 479656
• 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)C(n2nccc2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)n1cccn1
• InChI: InChI=1S/C20H25N5O/c1-3-17(25-11-5-10-21-25)20(26)24-12-8-15(9-13-24)19-22-16-7-4-6-14(2)18(16)23-19/h4-7,10-11,15,17H,3,8-9,12-13H2,1-2H3,(H,22,23)
• InChIKey: VFSIBRFSKODGPZ-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]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-methyl-2-{1-[2-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.447681
• LogD (pH = 7.4): 2.7960076
• Log P: 2.8032317
• 摩尔折射率: 111.8681 cm^3
• 极化性: 39.866535 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: 2.95
• LOG S: -4.28
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4